(3R)-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]pyrrolidine-3-carboxylic acid

C36H35ClN6O3 — CID 135146691

IUPAC(3R)-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C36H35ClN6O3/c1-21(2)42-13-11-24-19-43(40-31(24)20-42)32-9-5-8-29(33(32)37)27-6-4-7-28(22(27)3)35-39-30-15-23(14-26(16-38)34(30)46-35)17-41-12-10-25(18-41)36(44)45/h4-9,14-15,19,21,25H,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-/m1/s1
InChIKeyQIHGJDSFONLCBZ-RUZDIDTESA-N
MW635.17 g/mol
LogP6.85
Rot. Bonds7

About (3R)-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]pyrrolidine-3-carboxylic acid

(3R)-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]pyrrolidine-3-carboxylic acid (PubChem CID 135146691) has the molecular formula C36H35ClN6O3 and a molecular weight of 635.17 g/mol. Its IUPAC name is (3R)-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-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]pyrrolidine-3-carboxylic acid
PubChem CID135146691
Molecular FormulaC36H35ClN6O3
Molecular Weight635.17 g/mol
Exact Mass634.25
IUPAC Name(3R)-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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl
InChIInChI=1S/C36H35ClN6O3/c1-21(2)42-13-11-24-19-43(40-31(24)20-42)32-9-5-8-29(33(32)37)27-6-4-7-28(22(27)3)35-39-30-15-23(14-26(16-38)34(30)46-35)17-41-12-10-25(18-41)36(44)45/h4-9,14-15,19,21,25H,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-/m1/s1
InChIKeyQIHGJDSFONLCBZ-RUZDIDTESA-N
XLogP6.85
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-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]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-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]pyrrolidine-3-carboxylic acid (CID 135146691) is (3R)-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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-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]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(C)C)CC3)c1Cl.
What is the InChIKey of (3R)-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]pyrrolidine-3-carboxylic acid?
The InChIKey is QIHGJDSFONLCBZ-RUZDIDTESA-N. The full InChI is InChI=1S/C36H35ClN6O3/c1-21(2)42-13-11-24-19-43(40-31(24)20-42)32-9-5-8-29(33(32)37)27-6-4-7-28(22(27)3)35-39-30-15-23(14-26(16-38)34(30)46-35)17-41-12-10-25(18-41)36(44)45/h4-9,14-15,19,21,25H,10-13,17-18,20H2,1-3H3,(H,44,45)/t25-/m1/s1.
What are the key properties of (3R)-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]pyrrolidine-3-carboxylic acid?
(3R)-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]pyrrolidine-3-carboxylic acid has a molecular weight of 635.17 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).