4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

C28H25ClFN3O3 — CID 45110516

IUPAC4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H25ClFN3O3/c29-19-11-13-20(14-12-19)33-26(21-8-4-5-9-23(21)32-33)25(17-6-2-1-3-7-17)27(34)31-24-15-10-18(28(35)36)16-22(24)30/h4-5,8-17,25H,1-3,6-7H2,(H,31,34)(H,35,36)
InChIKeyRUDGGIVLMQLMAZ-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.82
Rot. Bonds6

About 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (PubChem CID 45110516) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
PubChem CID45110516
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC Name4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H25ClFN3O3/c29-19-11-13-20(14-12-19)33-26(21-8-4-5-9-23(21)32-33)25(17-6-2-1-3-7-17)27(34)31-24-15-10-18(28(35)36)16-22(24)30/h4-5,8-17,25H,1-3,6-7H2,(H,31,34)(H,35,36)
InChIKeyRUDGGIVLMQLMAZ-UHFFFAOYSA-N
XLogP6.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (CID 45110516) is 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The InChIKey is RUDGGIVLMQLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c29-19-11-13-20(14-12-19)33-26(21-8-4-5-9-23(21)32-33)25(17-6-2-1-3-7-17)27(34)31-24-15-10-18(28(35)36)16-22(24)30/h4-5,8-17,25H,1-3,6-7H2,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid has a molecular weight of 505.98 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 45110516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).