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

C29H26ClFN4O3 — CID 66911589

IUPAC2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H26ClFN4O3/c1-18(28(36)37)19-11-16-26(24(31)17-19)32-29(38)34(21-7-3-2-4-8-21)27-23-9-5-6-10-25(23)33-35(27)22-14-12-20(30)13-15-22/h5-6,9-17,21H,1-4,7-8H2,(H,32,38)(H,36,37)
InChIKeyTUXZTYIOESXJPZ-UHFFFAOYSA-N
MW533.00 g/mol
LogP7.29
Rot. Bonds6

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

2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 66911589) has the molecular formula C29H26ClFN4O3 and a molecular weight of 533.00 g/mol. Its IUPAC name is 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID66911589
Molecular FormulaC29H26ClFN4O3
Molecular Weight533.00 g/mol
Exact Mass532.17
IUPAC Name2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(NC(=O)N(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C29H26ClFN4O3/c1-18(28(36)37)19-11-16-26(24(31)17-19)32-29(38)34(21-7-3-2-4-8-21)27-23-9-5-6-10-25(23)33-35(27)22-14-12-20(30)13-15-22/h5-6,9-17,21H,1-4,7-8H2,(H,32,38)(H,36,37)
InChIKeyTUXZTYIOESXJPZ-UHFFFAOYSA-N
XLogP7.29
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]prop-2-enoic acid?
The IUPAC name of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid (CID 66911589) is 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid is C=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]prop-2-enoic acid?
The InChIKey is TUXZTYIOESXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3/c1-18(28(36)37)19-11-16-26(24(31)17-19)32-29(38)34(21-7-3-2-4-8-21)27-23-9-5-6-10-25(23)33-35(27)22-14-12-20(30)13-15-22/h5-6,9-17,21H,1-4,7-8H2,(H,32,38)(H,36,37).
What are the key properties of 2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid?
2-[4-[[[2-(4-chlorophenyl)indazol-3-yl]-cyclohexylcarbamoyl]amino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 533.00 g/mol, XLogP of 7.29, 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]prop-2-enoic acid is sourced from PubChem (CID 66911589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).