4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile

C24H25F3N6O2S — CID 164918282

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile (PubChem CID 164918282) has the molecular formula C24H25F3N6O2S and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
• PubChem CID: 164918282
• Molecular Formula: C24H25F3N6O2S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)C3CCN(C)CC3)c(C#N)nc2n1
• InChI: InChI=1S/C24H25F3N6O2S/c1-13(16-5-4-6-17(21(16)25)22(26)27)29-23-18-11-20(19(12-28)32-24(18)31-14(2)30-23)36(34,35)15-7-9-33(3)10-8-15/h4-6,11,13,15,22H,7-10H2,1-3H3,(H,29,30,31,32)/t13-/m1/s1
• InChIKey: ARXOYIVDANUQHA-CYBMUJFWSA-N
• XLogP: 4.32
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile (CID 164918282) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(S(=O)(=O)C3CCN(C)CC3)c(C#N)nc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?

The InChIKey is ARXOYIVDANUQHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F3N6O2S/c1-13(16-5-4-6-17(21(16)25)22(26)27)29-23-18-11-20(19(12-28)32-24(18)31-14(2)30-23)36(34,35)15-7-9-33(3)10-8-15/h4-6,11,13,15,22H,7-10H2,1-3H3,(H,29,30,31,32)/t13-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile has a molecular weight of 518.57 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylpiperidin-4-yl)sulfonylpyrido[2,3-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 164918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).