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

C28H25ClFN3O4 — CID 59253133

IUPAC4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(O)(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H25ClFN3O4/c29-19-11-13-20(14-12-19)33-25(21-8-4-5-9-23(21)32-33)28(37,18-6-2-1-3-7-18)27(36)31-24-15-10-17(26(34)35)16-22(24)30/h4-5,8-16,18,37H,1-3,6-7H2,(H,31,36)(H,34,35)
InChIKeySSRIEMMCVYNQFZ-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.92
Rot. Bonds6

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

4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid (PubChem CID 59253133) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid
PubChem CID59253133
Molecular FormulaC28H25ClFN3O4
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC Name4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(O)(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H25ClFN3O4/c29-19-11-13-20(14-12-19)33-25(21-8-4-5-9-23(21)32-33)28(37,18-6-2-1-3-7-18)27(36)31-24-15-10-17(26(34)35)16-22(24)30/h4-5,8-16,18,37H,1-3,6-7H2,(H,31,36)(H,34,35)
InChIKeySSRIEMMCVYNQFZ-UHFFFAOYSA-N
XLogP5.92
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid (CID 59253133) is 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(O)(c2c3ccccc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid?
The InChIKey is SSRIEMMCVYNQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c29-19-11-13-20(14-12-19)33-25(21-8-4-5-9-23(21)32-33)28(37,18-6-2-1-3-7-18)27(36)31-24-15-10-17(26(34)35)16-22(24)30/h4-5,8-16,18,37H,1-3,6-7H2,(H,31,36)(H,34,35).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid?
4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid has a molecular weight of 521.98 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)indazol-3-yl]-2-cyclohexyl-2-hydroxyacetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 59253133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).