4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

C24H24F3N5OS — CID 162215399

About 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (PubChem CID 162215399) has the molecular formula C24H24F3N5OS and a molecular weight of 487.55 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one.

Molecular Properties

• Compound Name: 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
• PubChem CID: 162215399
• Molecular Formula: C24H24F3N5OS
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.17
• IUPAC Name: 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
• SMILES: CC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1
• InChI: InChI=1S/C24H24F3N5OS/c1-24(26,27)14-18(33)12-16-5-7-19(8-6-16)34-23-30-21(29-20-4-2-3-10-28-20)13-22(31-23)32-11-9-17(25)15-32/h2-8,10,13,17H,9,11-12,14-15H2,1H3,(H,28,29,30,31)/t17-/m0/s1
• InChIKey: FUSFNSSEXIIBFB-KRWDZBQOSA-N
• XLogP: 5.47
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The IUPAC name of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (CID 162215399) is 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one.

What is the SMILES notation for 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The canonical SMILES for 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is CC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1.

What is the InChIKey of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The InChIKey is FUSFNSSEXIIBFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24F3N5OS/c1-24(26,27)14-18(33)12-16-5-7-19(8-6-16)34-23-30-21(29-20-4-2-3-10-28-20)13-22(31-23)32-11-9-17(25)15-32/h2-8,10,13,17H,9,11-12,14-15H2,1H3,(H,28,29,30,31)/t17-/m0/s1.

What are the key properties of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one has a molecular weight of 487.55 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is sourced from PubChem (CID 162215399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).