5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid

C33H27ClN2O4 — CID 53385634

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid
SMILESO=C(c1ccc(C(=O)C2(c3ccccc3)CC2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C33H27ClN2O4/c34-24-9-11-25(12-10-24)36(20-21-6-7-21)26-13-15-29(35-19-26)30(37)22-8-14-27(28(18-22)32(39)40)31(38)33(16-17-33)23-4-2-1-3-5-23/h1-5,8-15,18-19,21H,6-7,16-17,20H2,(H,39,40)
InChIKeyWZDYAWAGDNXLKL-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.13
Rot. Bonds10

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid (PubChem CID 53385634) has the molecular formula C33H27ClN2O4 and a molecular weight of 551.04 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid
PubChem CID53385634
Molecular FormulaC33H27ClN2O4
Molecular Weight551.04 g/mol
Exact Mass550.17
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid
SMILESO=C(c1ccc(C(=O)C2(c3ccccc3)CC2)c(C(=O)O)c1)c1ccc(N(CC2CC2)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C33H27ClN2O4/c34-24-9-11-25(12-10-24)36(20-21-6-7-21)26-13-15-29(35-19-26)30(37)22-8-14-27(28(18-22)32(39)40)31(38)33(16-17-33)23-4-2-1-3-5-23/h1-5,8-15,18-19,21H,6-7,16-17,20H2,(H,39,40)
InChIKeyWZDYAWAGDNXLKL-UHFFFAOYSA-N
XLogP7.13
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.13
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-(1-phenylcyclopropanecarbonyl)benzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid (CID 53385634) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid is O=C(c1ccc(C(=O)C2(c3ccccc3)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-(1-phenylcyclopropanecarbonyl)benzoic acid?
The InChIKey is WZDYAWAGDNXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O4/c34-24-9-11-25(12-10-24)36(20-21-6-7-21)26-13-15-29(35-19-26)30(37)22-8-14-27(28(18-22)32(39)40)31(38)33(16-17-33)23-4-2-1-3-5-23/h1-5,8-15,18-19,21H,6-7,16-17,20H2,(H,39,40).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(1-phenylcyclopropanecarbonyl)benzoic acid has a molecular weight of 551.04 g/mol, XLogP of 7.13, 10 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-(1-phenylcyclopropanecarbonyl)benzoic acid is sourced from PubChem (CID 53385634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).