1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide

C38H40ClN7O3 — CID 135147817

IUPAC1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCc1c(-c2nc3cc(CN4CCC(C(=O)NCCO)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C38H40ClN7O3/c1-23(2)45-14-11-26-21-46(43-33(26)22-45)34-9-5-8-31(35(34)39)29-6-4-7-30(24(29)3)38-42-32-17-25(16-28(18-40)36(32)49-38)19-44-13-10-27(20-44)37(48)41-12-15-47/h4-9,16-17,21,23,27,47H,10-15,19-20,22H2,1-3H3,(H,41,48)
InChIKeyFHCSOVRSWQWKGP-UHFFFAOYSA-N
MW678.24 g/mol
LogP5.88
Rot. Bonds9

About 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide

1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide (PubChem CID 135147817) has the molecular formula C38H40ClN7O3 and a molecular weight of 678.24 g/mol. Its IUPAC name is 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide
PubChem CID135147817
Molecular FormulaC38H40ClN7O3
Molecular Weight678.24 g/mol
Exact Mass677.29
IUPAC Name1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide
SMILESCc1c(-c2nc3cc(CN4CCC(C(=O)NCCO)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C38H40ClN7O3/c1-23(2)45-14-11-26-21-46(43-33(26)22-45)34-9-5-8-31(35(34)39)29-6-4-7-30(24(29)3)38-42-32-17-25(16-28(18-40)36(32)49-38)19-44-13-10-27(20-44)37(48)41-12-15-47/h4-9,16-17,21,23,27,47H,10-15,19-20,22H2,1-3H3,(H,41,48)
InChIKeyFHCSOVRSWQWKGP-UHFFFAOYSA-N
XLogP5.88
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.24
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide (CID 135147817) is 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide is Cc1c(-c2nc3cc(CN4CCC(C(=O)NCCO)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl.
What is the InChIKey of 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is FHCSOVRSWQWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN7O3/c1-23(2)45-14-11-26-21-46(43-33(26)22-45)34-9-5-8-31(35(34)39)29-6-4-7-30(24(29)3)38-42-32-17-25(16-28(18-40)36(32)49-38)19-44-13-10-27(20-44)37(48)41-12-15-47/h4-9,16-17,21,23,27,47H,10-15,19-20,22H2,1-3H3,(H,41,48).
What are the key properties of 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide?
1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 678.24 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[2-chloro-3-(6-propan-2-yl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-N-(2-hydroxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 135147817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).