2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C27H27ClFN3O3 — CID 139578631

IUPAC2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12
InChIInChI=1S/C27H27ClFN3O3/c28-22-7-6-20(25(33)31-18-11-27(12-18)9-17(10-27)26(34)35)24-21(22)13-30-32(24)14-15-4-5-19(23(29)8-15)16-2-1-3-16/h4-8,13,16-18H,1-3,9-12,14H2,(H,31,33)(H,34,35)
InChIKeyZCZAIAFOSLBMFP-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.52
Rot. Bonds6

About 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578631) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578631
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC Name2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12
InChIInChI=1S/C27H27ClFN3O3/c28-22-7-6-20(25(33)31-18-11-27(12-18)9-17(10-27)26(34)35)24-21(22)13-30-32(24)14-15-4-5-19(23(29)8-15)16-2-1-3-16/h4-8,13,16-18H,1-3,9-12,14H2,(H,31,33)(H,34,35)
InChIKeyZCZAIAFOSLBMFP-UHFFFAOYSA-N
XLogP5.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578631) is 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(Cl)c2cnn(Cc3ccc(C4CCC4)c(F)c3)c12.
What is the InChIKey of 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is ZCZAIAFOSLBMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c28-22-7-6-20(25(33)31-18-11-27(12-18)9-17(10-27)26(34)35)24-21(22)13-30-32(24)14-15-4-5-19(23(29)8-15)16-2-1-3-16/h4-8,13,16-18H,1-3,9-12,14H2,(H,31,33)(H,34,35).
What are the key properties of 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 495.98 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[(4-cyclobutyl-3-fluorophenyl)methyl]indazole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).