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

C30H30ClFN4O3 — CID 45111331

IUPAC2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,28(37)38)19-12-17-26(24(32)18-19)33-29(39)35(21-8-4-3-5-9-21)27-23-10-6-7-11-25(23)34-36(27)22-15-13-20(31)14-16-22/h6-7,10-18,21H,3-5,8-9H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyWDQQPMRCCHCFNC-UHFFFAOYSA-N
MW549.05 g/mol
LogP7.55
Rot. Bonds6

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

2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 45111331) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID45111331
Molecular FormulaC30H30ClFN4O3
Molecular Weight549.05 g/mol
Exact Mass548.20
IUPAC Name2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C30H30ClFN4O3/c1-30(2,28(37)38)19-12-17-26(24(32)18-19)33-29(39)35(21-8-4-3-5-9-21)27-23-10-6-7-11-25(23)34-36(27)22-15-13-20(31)14-16-22/h6-7,10-18,21H,3-5,8-9H2,1-2H3,(H,33,39)(H,37,38)
InChIKeyWDQQPMRCCHCFNC-UHFFFAOYSA-N
XLogP7.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid (CID 45111331) is 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is WDQQPMRCCHCFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c1-30(2,28(37)38)19-12-17-26(24(32)18-19)33-29(39)35(21-8-4-3-5-9-21)27-23-10-6-7-11-25(23)34-36(27)22-15-13-20(31)14-16-22/h6-7,10-18,21H,3-5,8-9H2,1-2H3,(H,33,39)(H,37,38).
What are the key properties of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid?
2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 549.05 g/mol, XLogP of 7.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 45111331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).