2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid

C25H21ClN2O4 — CID 71245816

IUPAC2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid
SMILESCC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C25H21ClN2O4/c1-15(29)21-10-4-17(12-22(21)25(31)32)24(30)23-11-9-20(13-27-23)28(14-16-2-3-16)19-7-5-18(26)6-8-19/h4-13,16H,2-3,14H2,1H3,(H,31,32)
InChIKeyGVHKCHIBSPZLDH-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.41
Rot. Bonds8

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

2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid (PubChem CID 71245816) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid
PubChem CID71245816
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid
SMILESCC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C25H21ClN2O4/c1-15(29)21-10-4-17(12-22(21)25(31)32)24(30)23-11-9-20(13-27-23)28(14-16-2-3-16)19-7-5-18(26)6-8-19/h4-13,16H,2-3,14H2,1H3,(H,31,32)
InChIKeyGVHKCHIBSPZLDH-UHFFFAOYSA-N
XLogP5.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The IUPAC name of 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid (CID 71245816) is 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid is CC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid?
The InChIKey is GVHKCHIBSPZLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15(29)21-10-4-17(12-22(21)25(31)32)24(30)23-11-9-20(13-27-23)28(14-16-2-3-16)19-7-5-18(26)6-8-19/h4-13,16H,2-3,14H2,1H3,(H,31,32).
What are the key properties of 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid?
2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid has a molecular weight of 448.91 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 71245816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).