(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid

C18H20N8O4 — CID 146381797

IUPAC(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27)/t11-/m1/s1
InChIKeyNPNRUPPFDFWQMW-LLVKDONJSA-N
MW412.41 g/mol
LogP1.26
Rot. Bonds5

About (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid (PubChem CID 146381797) has the molecular formula C18H20N8O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
PubChem CID146381797
Molecular FormulaC18H20N8O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H]2CCN(C(=O)O)C2)n1
InChIInChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27)/t11-/m1/s1
InChIKeyNPNRUPPFDFWQMW-LLVKDONJSA-N
XLogP1.26
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid (CID 146381797) is (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid is COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H]2CCN(C(=O)O)C2)n1.
What is the InChIKey of (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is NPNRUPPFDFWQMW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N8O4/c1-24-9-12(17(23-24)30-2)16(27)21-14-5-3-4-13(20-14)15-22-19-10-26(15)11-6-7-25(8-11)18(28)29/h3-5,9-11H,6-8H2,1-2H3,(H,28,29)(H,20,21,27)/t11-/m1/s1.
What are the key properties of (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid?
(3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[6-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-2-pyridinyl]-1,2,4-triazol-4-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146381797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).