4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one

C25H30F3N5O — CID 158048478

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158048478) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158048478
• Molecular Formula: C25H30F3N5O
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.24
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCCCC3)c(=O)n(C)c2n1
• InChI: InChI=1S/C25H30F3N5O/c1-4-9-20-30-23(29-15(2)16-10-8-11-17(21(16)26)22(27)28)18-14-19(33-12-6-5-7-13-33)25(34)32(3)24(18)31-20/h8,10-11,14-15,22H,4-7,9,12-13H2,1-3H3,(H,29,30,31)/t15-/m1/s1
• InChIKey: QLUUJBKQGOAHLL-OAHLLOKOSA-N
• XLogP: 5.52
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one (CID 158048478) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one is CCCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(N3CCCCC3)c(=O)n(C)c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QLUUJBKQGOAHLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-4-9-20-30-23(29-15(2)16-10-8-11-17(21(16)26)22(27)28)18-14-19(33-12-6-5-7-13-33)25(34)32(3)24(18)31-20/h8,10-11,14-15,22H,4-7,9,12-13H2,1-3H3,(H,29,30,31)/t15-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 473.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158048478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).