2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

C29H27ClFN3O3 — CID 146187989

IUPAC2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-22-14-21-16-32-34(17-19-8-11-24(26(31)12-19)20-4-2-1-3-5-20)28(21)25(15-22)29(37)33-23-9-6-18(7-10-23)13-27(35)36/h1-5,8,11-12,14-16,18,23H,6-7,9-10,13,17H2,(H,33,37)(H,35,36)
InChIKeyBYMRKMCZEYWPQT-UHFFFAOYSA-N
MW520.00 g/mol
LogP6.31
Rot. Bonds7

About 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid

2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (PubChem CID 146187989) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
PubChem CID146187989
Molecular FormulaC29H27ClFN3O3
Molecular Weight520.00 g/mol
Exact Mass519.17
IUPAC Name2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c23)CC1
InChIInChI=1S/C29H27ClFN3O3/c30-22-14-21-16-32-34(17-19-8-11-24(26(31)12-19)20-4-2-1-3-5-20)28(21)25(15-22)29(37)33-23-9-6-18(7-10-23)13-27(35)36/h1-5,8,11-12,14-16,18,23H,6-7,9-10,13,17H2,(H,33,37)(H,35,36)
InChIKeyBYMRKMCZEYWPQT-UHFFFAOYSA-N
XLogP6.31
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid (CID 146187989) is 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is O=C(O)CC1CCC(NC(=O)c2cc(Cl)cc3cnn(Cc4ccc(-c5ccccc5)c(F)c4)c23)CC1.
What is the InChIKey of 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
The InChIKey is BYMRKMCZEYWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c30-22-14-21-16-32-34(17-19-8-11-24(26(31)12-19)20-4-2-1-3-5-20)28(21)25(15-22)29(37)33-23-9-6-18(7-10-23)13-27(35)36/h1-5,8,11-12,14-16,18,23H,6-7,9-10,13,17H2,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid?
2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid has a molecular weight of 520.00 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-1-[(3-fluoro-4-phenylphenyl)methyl]indazole-7-carbonyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 146187989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).