(3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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

C34H31ClN6O3 — CID 135147764

IUPAC(3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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)CC3)c1Cl
InChIInChI=1S/C34H31ClN6O3/c1-20-25(27-7-4-8-30(31(27)35)41-18-22-9-11-39(2)19-29(22)38-41)5-3-6-26(20)33-37-28-14-21(13-24(15-36)32(28)44-33)16-40-12-10-23(17-40)34(42)43/h3-8,13-14,18,23H,9-12,16-17,19H2,1-2H3,(H,42,43)/t23-/m1/s1
InChIKeyDUGWVWFEBKQPEF-HSZRJFAPSA-N
MW607.11 g/mol
LogP6.08
Rot. Bonds6

About (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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-methyl-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 135147764) has the molecular formula C34H31ClN6O3 and a molecular weight of 607.11 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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-methyl-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 CID135147764
Molecular FormulaC34H31ClN6O3
Molecular Weight607.11 g/mol
Exact Mass606.21
IUPAC Name(3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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)CC3)c1Cl
InChIInChI=1S/C34H31ClN6O3/c1-20-25(27-7-4-8-30(31(27)35)41-18-22-9-11-39(2)19-29(22)38-41)5-3-6-26(20)33-37-28-14-21(13-24(15-36)32(28)44-33)16-40-12-10-23(17-40)34(42)43/h3-8,13-14,18,23H,9-12,16-17,19H2,1-2H3,(H,42,43)/t23-/m1/s1
InChIKeyDUGWVWFEBKQPEF-HSZRJFAPSA-N
XLogP6.08
TPSA111.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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-methyl-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-methyl-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 135147764) is (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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-methyl-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-methyl-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)CC3)c1Cl.
What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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 DUGWVWFEBKQPEF-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H31ClN6O3/c1-20-25(27-7-4-8-30(31(27)35)41-18-22-9-11-39(2)19-29(22)38-41)5-3-6-26(20)33-37-28-14-21(13-24(15-36)32(28)44-33)16-40-12-10-23(17-40)34(42)43/h3-8,13-14,18,23H,9-12,16-17,19H2,1-2H3,(H,42,43)/t23-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-(6-methyl-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-methyl-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 607.11 g/mol, XLogP of 6.08, 6 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-methyl-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 135147764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).