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

C27H23ClN2O4 — CID 71246000

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid
SMILESO=C(c1ccc(C(=O)C2CC2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C27H23ClN2O4/c28-19-6-8-20(9-7-19)30(15-16-1-2-16)21-10-12-24(29-14-21)26(32)18-5-11-22(23(13-18)27(33)34)25(31)17-3-4-17/h5-14,16-17H,1-4,15H2,(H,33,34)
InChIKeyVDNIWRMTFGKBFZ-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.80
Rot. Bonds9

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

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid (PubChem CID 71246000) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid
PubChem CID71246000
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid
SMILESO=C(c1ccc(C(=O)C2CC2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C27H23ClN2O4/c28-19-6-8-20(9-7-19)30(15-16-1-2-16)21-10-12-24(29-14-21)26(32)18-5-11-22(23(13-18)27(33)34)25(31)17-3-4-17/h5-14,16-17H,1-4,15H2,(H,33,34)
InChIKeyVDNIWRMTFGKBFZ-UHFFFAOYSA-N
XLogP5.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
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-(cyclopropanecarbonyl)benzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid (CID 71246000) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid is O=C(c1ccc(C(=O)C2CC2)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-(cyclopropanecarbonyl)benzoic acid?
The InChIKey is VDNIWRMTFGKBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c28-19-6-8-20(9-7-19)30(15-16-1-2-16)21-10-12-24(29-14-21)26(32)18-5-11-22(23(13-18)27(33)34)25(31)17-3-4-17/h5-14,16-17H,1-4,15H2,(H,33,34).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(cyclopropanecarbonyl)benzoic acid has a molecular weight of 474.94 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-(cyclopropanecarbonyl)benzoic acid is sourced from PubChem (CID 71246000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).