6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one

C31H34F3N5O4 — CID 163257457

About 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one

6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one (PubChem CID 163257457) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163257457
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one
• SMILES: C#C[C@@H](Nc1nc(=O)n(CC)c2nc(C3CC3)c(C3(OC)CCN(C(C)=O)CC3)cc12)c1cccc(C(F)(F)CO)c1F
• InChI: InChI=1S/C31H34F3N5O4/c1-5-24(20-8-7-9-22(25(20)32)31(33,34)17-40)35-27-21-16-23(30(43-4)12-14-38(15-13-30)18(3)41)26(19-10-11-19)36-28(21)39(6-2)29(42)37-27/h1,7-9,16,19,24,40H,6,10-15,17H2,2-4H3,(H,35,37,42)/t24-/m1/s1
• InChIKey: DTZPERIXBWCRHN-XMMPIXPASA-N
• XLogP: 4.18
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one (CID 163257457) is 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one is C#C[C@@H](Nc1nc(=O)n(CC)c2nc(C3CC3)c(C3(OC)CCN(C(C)=O)CC3)cc12)c1cccc(C(F)(F)CO)c1F.

What is the InChIKey of 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one?

The InChIKey is DTZPERIXBWCRHN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-5-24(20-8-7-9-22(25(20)32)31(33,34)17-40)35-27-21-16-23(30(43-4)12-14-38(15-13-30)18(3)41)26(19-10-11-19)36-28(21)39(6-2)29(42)37-27/h1,7-9,16,19,24,40H,6,10-15,17H2,2-4H3,(H,35,37,42)/t24-/m1/s1.

What are the key properties of 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one?

6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one has a molecular weight of 597.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-acetyl-4-methoxypiperidin-4-yl)-7-cyclopropyl-4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]prop-2-ynyl]amino]-1-ethylpyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163257457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).