5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid

C38H28Cl2N8O3 — CID 167547208

IUPAC5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.N#Cc1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H13ClN4O.C12H11ClN2.C7H4N2O2/c20-16-3-1-2-13(9-16)8-14-5-7-18(23-11-14)24-19(25)17-6-4-15(10-21)12-22-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;8-3-5-1-2-6(7(10)11)9-4-5/h1-7,9,11-12H,8H2,(H,23,24,25);1-5,7-8H,6H2,(H2,14,15);1-2,4H,(H,10,11)
InChIKeyBYECGJBQYLXGJD-UHFFFAOYSA-N
MW715.60 g/mol
LogP7.40
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid

5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid (PubChem CID 167547208) has the molecular formula C38H28Cl2N8O3 and a molecular weight of 715.60 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid
PubChem CID167547208
Molecular FormulaC38H28Cl2N8O3
Molecular Weight715.60 g/mol
Exact Mass714.17
IUPAC Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid
SMILESN#Cc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.N#Cc1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H13ClN4O.C12H11ClN2.C7H4N2O2/c20-16-3-1-2-13(9-16)8-14-5-7-18(23-11-14)24-19(25)17-6-4-15(10-21)12-22-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;8-3-5-1-2-6(7(10)11)9-4-5/h1-7,9,11-12H,8H2,(H,23,24,25);1-5,7-8H,6H2,(H2,14,15);1-2,4H,(H,10,11)
InChIKeyBYECGJBQYLXGJD-UHFFFAOYSA-N
XLogP7.40
TPSA191.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.60
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid (CID 167547208) is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid is N#Cc1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.N#Cc1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid?
The InChIKey is BYECGJBQYLXGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O.C12H11ClN2.C7H4N2O2/c20-16-3-1-2-13(9-16)8-14-5-7-18(23-11-14)24-19(25)17-6-4-15(10-21)12-22-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;8-3-5-1-2-6(7(10)11)9-4-5/h1-7,9,11-12H,8H2,(H,23,24,25);1-5,7-8H,6H2,(H2,14,15);1-2,4H,(H,10,11).
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid?
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid has a molecular weight of 715.60 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-cyanopyridine-2-carboxamide;5-cyanopyridine-2-carboxylic acid is sourced from PubChem (CID 167547208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).