6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C27H26F2N10O5S2 — CID 164925757

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925757) has the molecular formula C27H26F2N10O5S2 and a molecular weight of 672.70 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925757
• Molecular Formula: C27H26F2N10O5S2
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.15
• IUPAC Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(=O)(=O)n6cncn6)c5)nn4)c3n2)CC1
• InChI: InChI=1S/C27H26F2N10O5S2/c1-45(41,42)37-9-7-19(8-10-37)33-27-31-13-18-12-22(24(28)29)26(40)38(25(18)34-27)14-20-5-6-23(36-35-20)17-3-2-4-21(11-17)46(43,44)39-16-30-15-32-39/h2-6,11-13,15-16,19,24H,7-10,14H2,1H3,(H,31,33,34)
• InChIKey: OPQPHRTZAWQKAU-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 187.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925757) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(-c5cccc(S(=O)(=O)n6cncn6)c5)nn4)c3n2)CC1.

What is the InChIKey of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OPQPHRTZAWQKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N10O5S2/c1-45(41,42)37-9-7-19(8-10-37)33-27-31-13-18-12-22(24(28)29)26(40)38(25(18)34-27)14-20-5-6-23(36-35-20)17-3-2-4-21(11-17)46(43,44)39-16-30-15-32-39/h2-6,11-13,15-16,19,24H,7-10,14H2,1H3,(H,31,33,34).

What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 672.70 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)phenyl]pyridazin-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).