5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid

C30H22ClF3N2O4S — CID 58034926

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid
SMILESO=C(c1ccc(S(=O)c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H22ClF3N2O4S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)41(40)24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39)
InChIKeyHNVJWKFJGXTMLH-UHFFFAOYSA-N
MW599.03 g/mol
LogP7.40
Rot. Bonds9

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid (PubChem CID 58034926) has the molecular formula C30H22ClF3N2O4S and a molecular weight of 599.03 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid
PubChem CID58034926
Molecular FormulaC30H22ClF3N2O4S
Molecular Weight599.03 g/mol
Exact Mass598.09
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid
SMILESO=C(c1ccc(S(=O)c2ccc(C(F)(F)F)cc2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C30H22ClF3N2O4S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)41(40)24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39)
InChIKeyHNVJWKFJGXTMLH-UHFFFAOYSA-N
XLogP7.40
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 57.40
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-(trifluoromethyl)phenyl]sulfinylbenzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid (CID 58034926) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid is O=C(c1ccc(S(=O)c2ccc(C(F)(F)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-(trifluoromethyl)phenyl]sulfinylbenzoic acid?
The InChIKey is HNVJWKFJGXTMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF3N2O4S/c31-21-6-8-22(9-7-21)36(17-18-1-2-18)23-10-13-26(35-16-23)28(37)19-3-14-27(25(15-19)29(38)39)41(40)24-11-4-20(5-12-24)30(32,33)34/h3-16,18H,1-2,17H2,(H,38,39).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[4-(trifluoromethyl)phenyl]sulfinylbenzoic acid has a molecular weight of 599.03 g/mol, XLogP of 7.40, 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-(trifluoromethyl)phenyl]sulfinylbenzoic acid is sourced from PubChem (CID 58034926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).