5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid

C29H22ClFN2O3S — CID 58034844

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C29H22ClFN2O3S/c30-20-4-8-22(9-5-20)33(17-18-1-2-18)23-10-13-26(32-16-23)28(34)19-3-14-27(25(15-19)29(35)36)37-24-11-6-21(31)7-12-24/h3-16,18H,1-2,17H2,(H,35,36)
InChIKeySJQVIJHQEVZAFK-UHFFFAOYSA-N
MW533.02 g/mol
LogP7.50
Rot. Bonds9

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 58034844) has the molecular formula C29H22ClFN2O3S and a molecular weight of 533.02 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID58034844
Molecular FormulaC29H22ClFN2O3S
Molecular Weight533.02 g/mol
Exact Mass532.10
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(c1ccc(Sc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C29H22ClFN2O3S/c30-20-4-8-22(9-5-20)33(17-18-1-2-18)23-10-13-26(32-16-23)28(34)19-3-14-27(25(15-19)29(35)36)37-24-11-6-21(31)7-12-24/h3-16,18H,1-2,17H2,(H,35,36)
InChIKeySJQVIJHQEVZAFK-UHFFFAOYSA-N
XLogP7.50
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid (CID 58034844) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid is O=C(c1ccc(Sc2ccc(F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is SJQVIJHQEVZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O3S/c30-20-4-8-22(9-5-20)33(17-18-1-2-18)23-10-13-26(32-16-23)28(34)19-3-14-27(25(15-19)29(35)36)37-24-11-6-21(31)7-12-24/h3-16,18H,1-2,17H2,(H,35,36).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 533.02 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 58034844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).