N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide

C29H30F3N7O4S — CID 164529707

About N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide

N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide (PubChem CID 164529707) has the molecular formula C29H30F3N7O4S and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide
• PubChem CID: 164529707
• Molecular Formula: C29H30F3N7O4S
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.20
• IUPAC Name: N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(CCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)cc1
• InChI: InChI=1S/C29H30F3N7O4S/c1-17(40)34-14-19-5-3-18(4-6-19)9-11-33-29-35-15-20-13-22(28(41)38(2)27(20)36-29)25-23(31)7-8-24(26(25)32)37-44(42,43)39-12-10-21(30)16-39/h3-8,13,15,21,37H,9-12,14,16H2,1-2H3,(H,34,40)(H,33,35,36)/t21-/m1/s1
• InChIKey: JHUOGPQRBDGVFJ-OAQYLSRUSA-N
• XLogP: 3.26
• TPSA: 138.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide (CID 164529707) is N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(CCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)cc1.

What is the InChIKey of N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide?

The InChIKey is JHUOGPQRBDGVFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30F3N7O4S/c1-17(40)34-14-19-5-3-18(4-6-19)9-11-33-29-35-15-20-13-22(28(41)38(2)27(20)36-29)25-23(31)7-8-24(26(25)32)37-44(42,43)39-12-10-21(30)16-39/h3-8,13,15,21,37H,9-12,14,16H2,1-2H3,(H,34,40)(H,33,35,36)/t21-/m1/s1.

What are the key properties of N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide?

N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide has a molecular weight of 629.67 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide is sourced from PubChem (CID 164529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).