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

C25H29F2N9O5S2 — CID 164925711

About 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925711) has the molecular formula C25H29F2N9O5S2 and a molecular weight of 637.70 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925711
• Molecular Formula: C25H29F2N9O5S2
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.17
• IUPAC Name: 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(CCCS(=O)(=O)n5cncn5)nc4)c3n2)CC1
• InChI: InChI=1S/C25H29F2N9O5S2/c1-42(38,39)34-8-6-20(7-9-34)32-25-30-13-18-11-21(22(26)27)24(37)35(23(18)33-25)14-17-4-5-19(29-12-17)3-2-10-43(40,41)36-16-28-15-31-36/h4-5,11-13,15-16,20,22H,2-3,6-10,14H2,1H3,(H,30,32,33)
• InChIKey: LNUZYCRQIFXKSP-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 174.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925711) is 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(Cc4ccc(CCCS(=O)(=O)n5cncn5)nc4)c3n2)CC1.

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

The InChIKey is LNUZYCRQIFXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N9O5S2/c1-42(38,39)34-8-6-20(7-9-34)32-25-30-13-18-11-21(22(26)27)24(37)35(23(18)33-25)14-17-4-5-19(29-12-17)3-2-10-43(40,41)36-16-28-15-31-36/h4-5,11-13,15-16,20,22H,2-3,6-10,14H2,1H3,(H,30,32,33).

What are the key properties of 6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[6-[3-(1,2,4-triazol-1-ylsulfonyl)propyl]-3-pyridinyl]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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 637.70 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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)propyl]-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).