3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid

C29H28ClFN4O3 — CID 45111178

IUPAC3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H28ClFN4O3/c30-20-12-14-22(15-13-20)35-28(23-8-4-5-9-25(23)33-35)34(21-6-2-1-3-7-21)29(38)32-26-16-10-19(18-24(26)31)11-17-27(36)37/h4-5,8-10,12-16,18,21H,1-3,6-7,11,17H2,(H,32,38)(H,36,37)
InChIKeyVIKGQWOTPNUWLT-UHFFFAOYSA-N
MW535.02 g/mol
LogP7.21
Rot. Bonds7

About 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid

3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid (PubChem CID 45111178) has the molecular formula C29H28ClFN4O3 and a molecular weight of 535.02 g/mol. Its IUPAC name is 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid
PubChem CID45111178
Molecular FormulaC29H28ClFN4O3
Molecular Weight535.02 g/mol
Exact Mass534.18
IUPAC Name3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H28ClFN4O3/c30-20-12-14-22(15-13-20)35-28(23-8-4-5-9-25(23)33-35)34(21-6-2-1-3-7-21)29(38)32-26-16-10-19(18-24(26)31)11-17-27(36)37/h4-5,8-10,12-16,18,21H,1-3,6-7,11,17H2,(H,32,38)(H,36,37)
InChIKeyVIKGQWOTPNUWLT-UHFFFAOYSA-N
XLogP7.21
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid (CID 45111178) is 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid?
The InChIKey is VIKGQWOTPNUWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3/c30-20-12-14-22(15-13-20)35-28(23-8-4-5-9-25(23)33-35)34(21-6-2-1-3-7-21)29(38)32-26-16-10-19(18-24(26)31)11-17-27(36)37/h4-5,8-10,12-16,18,21H,1-3,6-7,11,17H2,(H,32,38)(H,36,37).
What are the key properties of 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid?
3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid has a molecular weight of 535.02 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 45111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).