1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

C32H29ClN6O3 — CID 135176481

IUPAC1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2C=C3CCNCC3N2)c1Cl
InChIInChI=1S/C32H29ClN6O3/c1-18-23(25-6-3-7-28(29(25)33)39-17-20-8-9-35-13-27(20)37-39)4-2-5-24(18)31-36-26-11-19(10-21(12-34)30(26)42-31)14-38-15-22(16-38)32(40)41/h2-7,10-11,17,22,27,35,37H,8-9,13-16H2,1H3,(H,40,41)
InChIKeyNAAQCPGVIZCHQT-UHFFFAOYSA-N
MW581.08 g/mol
LogP5.08
Rot. Bonds6

About 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 135176481) has the molecular formula C32H29ClN6O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID135176481
Molecular FormulaC32H29ClN6O3
Molecular Weight581.08 g/mol
Exact Mass580.20
IUPAC Name1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2C=C3CCNCC3N2)c1Cl
InChIInChI=1S/C32H29ClN6O3/c1-18-23(25-6-3-7-28(29(25)33)39-17-20-8-9-35-13-27(20)37-39)4-2-5-24(18)31-36-26-11-19(10-21(12-34)30(26)42-31)14-38-15-22(16-38)32(40)41/h2-7,10-11,17,22,27,35,37H,8-9,13-16H2,1H3,(H,40,41)
InChIKeyNAAQCPGVIZCHQT-UHFFFAOYSA-N
XLogP5.08
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.08
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2-[3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135148127
(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-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 135146799
1-[[2-[3-[1-[[5-[(3-carboxyazetidin-1-yl)methyl]-3-chloro-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 175234410
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135176309
(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175924629
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147837
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[(3-pyrrolidin-2-yl-1,7-naphthyridin-8-yl)amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147942
(3R)-1-[[7-cyano-2-[3-[1-(4-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 176719221
1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147921
1-[[2-[3-[2-chloro-3-[[5-[(2R)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135148203

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 135176481) is 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(N2C=C3CCNCC3N2)c1Cl.
What is the InChIKey of 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NAAQCPGVIZCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O3/c1-18-23(25-6-3-7-28(29(25)33)39-17-20-8-9-35-13-27(20)37-39)4-2-5-24(18)31-36-26-11-19(10-21(12-34)30(26)42-31)14-38-15-22(16-38)32(40)41/h2-7,10-11,17,22,27,35,37H,8-9,13-16H2,1H3,(H,40,41).
What are the key properties of 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 581.08 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[3-(1,4,5,6,7,7a-hexahydropyrazolo[3,4-c]pyridin-2-yl)-2-chlorophenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135176481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).