5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

C59H50Cl3N9O9 — CID 167645241

IUPAC5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.COC(=O)c1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1.O=C(Nc1ccc(Cc2cccc(Cl)c2)cn1)c1ccc(CO)cn1
InChIInChI=1S/C20H16ClN3O3.C19H16ClN3O2.C12H11ClN2.C8H7NO4/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13;20-16-3-1-2-13(9-16)8-14-5-7-18(22-10-14)23-19(25)17-6-4-15(12-24)11-21-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-8,10-12H,9H2,1H3,(H,23,24,25);1-7,9-11,24H,8,12H2,(H,22,23,25);1-5,7-8H,6H2,(H2,14,15);2-4H,1H3,(H,10,11)
InChIKeyPTRYUHDBLQNHLD-UHFFFAOYSA-N
MW1135.46 g/mol
LogP10.70
Rot. Bonds14

About 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 167645241) has the molecular formula C59H50Cl3N9O9 and a molecular weight of 1135.46 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
PubChem CID167645241
Molecular FormulaC59H50Cl3N9O9
Molecular Weight1135.46 g/mol
Exact Mass1133.28
IUPAC Name5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.COC(=O)c1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1.O=C(Nc1ccc(Cc2cccc(Cl)c2)cn1)c1ccc(CO)cn1
InChIInChI=1S/C20H16ClN3O3.C19H16ClN3O2.C12H11ClN2.C8H7NO4/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13;20-16-3-1-2-13(9-16)8-14-5-7-18(22-10-14)23-19(25)17-6-4-15(12-24)11-21-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-8,10-12H,9H2,1H3,(H,23,24,25);1-7,9-11,24H,8,12H2,(H,22,23,25);1-5,7-8H,6H2,(H2,14,15);2-4H,1H3,(H,10,11)
InChIKeyPTRYUHDBLQNHLD-UHFFFAOYSA-N
XLogP10.70
TPSA271.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.46
LogP ≤ 510.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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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-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (CID 167645241) is 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.COC(=O)c1ccc(C(=O)O)nc1.Nc1ccc(Cc2cccc(Cl)c2)cn1.O=C(Nc1ccc(Cc2cccc(Cl)c2)cn1)c1ccc(CO)cn1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is PTRYUHDBLQNHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3.C19H16ClN3O2.C12H11ClN2.C8H7NO4/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13;20-16-3-1-2-13(9-16)8-14-5-7-18(22-10-14)23-19(25)17-6-4-15(12-24)11-21-17;13-11-3-1-2-9(7-11)6-10-4-5-12(14)15-8-10;1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-8,10-12H,9H2,1H3,(H,23,24,25);1-7,9-11,24H,8,12H2,(H,22,23,25);1-5,7-8H,6H2,(H2,14,15);2-4H,1H3,(H,10,11).
What are the key properties of 5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
5-[(3-chlorophenyl)methyl]pyridin-2-amine;N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-5-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 1135.46 g/mol, XLogP of 10.70, 14 rotatable bonds, 5 hydrogen bond donors, and 15 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-(hydroxymethyl)pyridine-2-carboxamide;5-methoxycarbonylpyridine-2-carboxylic acid;methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 167645241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).