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

C26H23ClN2O4 — CID 71245857

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C26H23ClN2O4/c1-2-24(30)21-11-5-17(13-22(21)26(32)33)25(31)23-12-10-20(14-28-23)29(15-16-3-4-16)19-8-6-18(27)7-9-19/h5-14,16H,2-4,15H2,1H3,(H,32,33)
InChIKeyYBAKTULJACUUDY-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.80
Rot. Bonds9

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

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid (PubChem CID 71245857) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid
PubChem CID71245857
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid
SMILESCCC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C26H23ClN2O4/c1-2-24(30)21-11-5-17(13-22(21)26(32)33)25(31)23-12-10-20(14-28-23)29(15-16-3-4-16)19-8-6-18(27)7-9-19/h5-14,16H,2-4,15H2,1H3,(H,32,33)
InChIKeyYBAKTULJACUUDY-UHFFFAOYSA-N
XLogP5.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.80
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-propanoylbenzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid (CID 71245857) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid is CCC(=O)c1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid?
The InChIKey is YBAKTULJACUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-2-24(30)21-11-5-17(13-22(21)26(32)33)25(31)23-12-10-20(14-28-23)29(15-16-3-4-16)19-8-6-18(27)7-9-19/h5-14,16H,2-4,15H2,1H3,(H,32,33).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-propanoylbenzoic acid has a molecular weight of 462.93 g/mol, XLogP of 5.80, 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-propanoylbenzoic acid is sourced from PubChem (CID 71245857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).