N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C26H23ClN10O3 — CID 90256874

About N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 90256874) has the molecular formula C26H23ClN10O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• PubChem CID: 90256874
• Molecular Formula: C26H23ClN10O3
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(-c3nc(-c4ncn(C5COC5)n4)cnc3N)nc2)c(=O)n(-c2ccccc2Cl)n1C
• InChI: InChI=1S/C26H23ClN10O3/c1-14-21(26(39)37(35(14)2)20-6-4-3-5-17(20)27)25(38)32-15-7-8-18(29-9-15)22-23(28)30-10-19(33-22)24-31-13-36(34-24)16-11-40-12-16/h3-10,13,16H,11-12H2,1-2H3,(H2,28,30)(H,32,38)
• InChIKey: XMHSAWFUYUQMLM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 160.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The IUPAC name of N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 90256874) is N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

What is the SMILES notation for N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The canonical SMILES for N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(-c4ncn(C5COC5)n4)cnc3N)nc2)c(=O)n(-c2ccccc2Cl)n1C.

What is the InChIKey of N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

The InChIKey is XMHSAWFUYUQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN10O3/c1-14-21(26(39)37(35(14)2)20-6-4-3-5-17(20)27)25(38)32-15-7-8-18(29-9-15)22-23(28)30-10-19(33-22)24-31-13-36(34-24)16-11-40-12-16/h3-10,13,16H,11-12H2,1-2H3,(H2,28,30)(H,32,38).

What are the key properties of N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide?

N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 558.99 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-amino-6-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-3-pyridinyl]-1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 90256874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).