2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

C27H27ClF3N5O4S — CID 164581781

About 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164581781) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164581781
• Molecular Formula: C27H27ClF3N5O4S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.14
• IUPAC Name: 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(NC3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
• InChI: InChI=1S/C27H27ClF3N5O4S/c1-3-16-13-17-15-32-25(34-23(17)36(24(16)37)22-5-4-10-26(22,2)38)33-18-8-11-35(12-9-18)41(39,40)19-6-7-21(28)20(14-19)27(29,30)31/h1,6-7,13-15,18,22,38H,4-5,8-12H2,2H3,(H,32,33,34)/t22-,26-/m1/s1
• InChIKey: SBVASHWCJCTVDM-ATIYNZHBSA-N
• XLogP: 4.19
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	4.19
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 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one (CID 164581781) is 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(NC3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O.

What is the InChIKey of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SBVASHWCJCTVDM-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4S/c1-3-16-13-17-15-32-25(34-23(17)36(24(16)37)22-5-4-10-26(22,2)38)33-18-8-11-35(12-9-18)41(39,40)19-6-7-21(28)20(14-19)27(29,30)31/h1,6-7,13-15,18,22,38H,4-5,8-12H2,2H3,(H,32,33,34)/t22-,26-/m1/s1.

What are the key properties of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one?

2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 610.06 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164581781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).