3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide

C23H22N8O3 — CID 176522633

About 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide

3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide (PubChem CID 176522633) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide
• PubChem CID: 176522633
• Molecular Formula: C23H22N8O3
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.18
• IUPAC Name: 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide
• SMILES: COc1nn(C2=CC=CN(C)C2=C=O)cc1C(=O)Nc1cccc(-c2nnc3n2[C@@H](C)CC3)n1
• InChI: InChI=1S/C23H22N8O3/c1-14-9-10-20-26-27-21(31(14)20)16-6-4-8-19(24-16)25-22(33)15-12-30(28-23(15)34-3)17-7-5-11-29(2)18(17)13-32/h4-8,11-12,14H,9-10H2,1-3H3,(H,24,25,33)/t14-/m0/s1
• InChIKey: HWHSTKMACCUYKT-AWEZNQCLSA-N
• XLogP: 2.32
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide?

The IUPAC name of 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide (CID 176522633) is 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide?

The canonical SMILES for 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide is COc1nn(C2=CC=CN(C)C2=C=O)cc1C(=O)Nc1cccc(-c2nnc3n2[C@@H](C)CC3)n1.

What is the InChIKey of 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide?

The InChIKey is HWHSTKMACCUYKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-14-9-10-20-26-27-21(31(14)20)16-6-4-8-19(24-16)25-22(33)15-12-30(28-23(15)34-3)17-7-5-11-29(2)18(17)13-32/h4-8,11-12,14H,9-10H2,1-3H3,(H,24,25,33)/t14-/m0/s1.

What are the key properties of 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide?

3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-1-[1-methyl-2-(oxomethylidene)-3-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 176522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).