N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide

C26H25F4N7O3S — CID 178181205

About N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide

N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide (PubChem CID 178181205) has the molecular formula C26H25F4N7O3S and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 178181205
• Molecular Formula: C26H25F4N7O3S
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.17
• IUPAC Name: N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide
• SMILES: CCn1c(=O)c(-c2cc(F)c(-c3cccnc3NS(C)(=O)=O)c(F)c2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
• InChI: InChI=1S/C26H25F4N7O3S/c1-3-37-24-13(10-33-26(35-24)34-15-8-14(27)11-31-12-15)7-18(25(37)38)17-9-19(28)20(22(30)21(17)29)16-5-4-6-32-23(16)36-41(2,39)40/h4-7,9-10,14-15,31H,3,8,11-12H2,1-2H3,(H,32,36)(H,33,34,35)/t14-,15-/m0/s1
• InChIKey: KCGGLXLRNDVKSY-GJZGRUSLSA-N
• XLogP: 3.44
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide (CID 178181205) is N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide is CCn1c(=O)c(-c2cc(F)c(-c3cccnc3NS(C)(=O)=O)c(F)c2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21.

What is the InChIKey of N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is KCGGLXLRNDVKSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C26H25F4N7O3S/c1-3-37-24-13(10-33-26(35-24)34-15-8-14(27)11-31-12-15)7-18(25(37)38)17-9-19(28)20(22(30)21(17)29)16-5-4-6-32-23(16)36-41(2,39)40/h4-7,9-10,14-15,31H,3,8,11-12H2,1-2H3,(H,32,36)(H,33,34,35)/t14-,15-/m0/s1.

What are the key properties of N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide?

N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 591.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3,6-trifluorophenyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 178181205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).