1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7R)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2.1.2 InChI

InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,30H,1,12-17H2,(H2,28,34)/t22-/m1/s1

2.1.3 InChI Key

QRTMNNHEGPFUPS-JOCHJYFZSA-N

2.1.4 Canonical SMILES

C=CC(=O)N1CCC(CC1)C2CCN=C3N2NC(=C3C(=O)N)C4=CC=C(C=C4)OC5=CC=CC=C5

2.1.5 Isomeric SMILES

C=CC(=O)N1CCC(CC1)[C@H]2CCN=C3N2NC(=C3C(=O)N)C4=CC=C(C=C4)OC5=CC=CC=C5

2.2 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₉N₅O₃
Molecular Weight	471.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	471.22703980 g/mol
Monoisotopic Mass	471.22703980 g/mol
Topological Polar Surface Area	100 A^2
Heavy Atom Count	35
Formal Charge	0
Complexity	877
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ZINC584641429

ZINC584641429

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