2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

C31H27ClN4O3 — CID 139578515

IUPAC2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESN#Cc1ccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)cc2)cc1
InChIInChI=1S/C31H27ClN4O3/c32-27-10-9-25(30(39)35-24-14-31(15-24)12-21(13-31)11-28(37)38)29-26(27)17-34-36(29)18-20-3-7-23(8-4-20)22-5-1-19(16-33)2-6-22/h1-10,17,21,24H,11-15,18H2,(H,35,39)(H,37,38)
InChIKeyGOXDFIRZQQWIGO-UHFFFAOYSA-N
MW539.04 g/mol
LogP6.04
Rot. Bonds7

About 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid

2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (PubChem CID 139578515) has the molecular formula C31H27ClN4O3 and a molecular weight of 539.04 g/mol. Its IUPAC name is 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
PubChem CID139578515
Molecular FormulaC31H27ClN4O3
Molecular Weight539.04 g/mol
Exact Mass538.18
IUPAC Name2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
SMILESN#Cc1ccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)cc2)cc1
InChIInChI=1S/C31H27ClN4O3/c32-27-10-9-25(30(39)35-24-14-31(15-24)12-21(13-31)11-28(37)38)29-26(27)17-34-36(29)18-20-3-7-23(8-4-20)22-5-1-19(16-33)2-6-22/h1-10,17,21,24H,11-15,18H2,(H,35,39)(H,37,38)
InChIKeyGOXDFIRZQQWIGO-UHFFFAOYSA-N
XLogP6.04
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[4-chloro-1-[[4-[6-(methylcarbamoyl)-2-pyridinyl]phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 159012666
4-[[4-chloro-1-[(4-cyclopropylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187978
6-[2-[4-chloro-1-[(4-propan-2-ylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylic acid
CID 158754357
2-[2-[[5-chloro-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175810036
1-[2-[2-[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-6-yl]propan-2-one;1-[2-[2-[4-chloro-1-[[4-(4-isocyanophenyl)phenyl]methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-6-yl]propan-2-one;3-[4-[[4-chloro-7-[2-[6-(2-oxopropyl)spiro[3.3]heptan-2-yl]acetyl]indazol-1-yl]methyl]phenyl]benzonitrile;1-[2-[2-[5-chloro-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-6-yl]propan-2-one
CID 167680277
2-[[4-chloro-1-[1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578495
2-[[4-chloro-1-[(1R)-1,2,2,2-tetradeuterio-1-(4-phenylphenyl)ethyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 175813583
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175827935
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
CID 147235425
methyl 4-[[4-but-1-ynyl-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 167249005
4-[[1-[[4-(3-cyano-5-methoxyphenyl)phenyl]methyl]indazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187939
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid (CID 139578515) is 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is N#Cc1ccc(-c2ccc(Cn3ncc4c(Cl)ccc(C(=O)NC5CC6(CC(CC(=O)O)C6)C5)c43)cc2)cc1.
What is the InChIKey of 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is GOXDFIRZQQWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3/c32-27-10-9-25(30(39)35-24-14-31(15-24)12-21(13-31)11-28(37)38)29-26(27)17-34-36(29)18-20-3-7-23(8-4-20)22-5-1-19(16-33)2-6-22/h1-10,17,21,24H,11-15,18H2,(H,35,39)(H,37,38).
What are the key properties of 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid?
2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 539.04 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-chloro-1-[[4-(4-cyanophenyl)phenyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 139578515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).