2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H25ClFN3O3 — CID 139578518

IUPAC2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(Cl)cc2cnn(Cc3ccc(-c4ccccc4)cc3F)c12
InChIInChI=1S/C29H25ClFN3O3/c30-22-8-20-15-32-34(16-19-7-6-18(9-25(19)31)17-4-2-1-3-5-17)26(20)24(10-22)27(35)33-23-13-29(14-23)11-21(12-29)28(36)37/h1-10,15,21,23H,11-14,16H2,(H,33,35)(H,36,37)
InChIKeyTVBBAGYSIBMURB-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.92
Rot. Bonds6

About 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578518) has the molecular formula C29H25ClFN3O3 and a molecular weight of 517.99 g/mol. Its IUPAC name is 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578518
Molecular FormulaC29H25ClFN3O3
Molecular Weight517.99 g/mol
Exact Mass517.16
IUPAC Name2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(Cl)cc2cnn(Cc3ccc(-c4ccccc4)cc3F)c12
InChIInChI=1S/C29H25ClFN3O3/c30-22-8-20-15-32-34(16-19-7-6-18(9-25(19)31)17-4-2-1-3-5-17)26(20)24(10-22)27(35)33-23-13-29(14-23)11-21(12-29)28(36)37/h1-10,15,21,23H,11-14,16H2,(H,33,35)(H,36,37)
InChIKeyTVBBAGYSIBMURB-UHFFFAOYSA-N
XLogP5.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578518) is 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cc(Cl)cc2cnn(Cc3ccc(-c4ccccc4)cc3F)c12.
What is the InChIKey of 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is TVBBAGYSIBMURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O3/c30-22-8-20-15-32-34(16-19-7-6-18(9-25(19)31)17-4-2-1-3-5-17)26(20)24(10-22)27(35)33-23-13-29(14-23)11-21(12-29)28(36)37/h1-10,15,21,23H,11-14,16H2,(H,33,35)(H,36,37).
What are the key properties of 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 517.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-[(2-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).