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

C23H21F4N5OS — CID 58154320

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

4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 58154320) has the molecular formula C23H21F4N5OS and a molecular weight of 491.51 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 58154320
• Molecular Formula: C23H21F4N5OS
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Nc3ccccn3)cc(N3CC[C@H](F)C3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C23H21F4N5OS/c24-16-8-10-32(14-16)21-12-20(29-19-3-1-2-9-28-19)30-22(31-21)34-18-6-4-15(5-7-18)11-17(33)13-23(25,26)27/h1-7,9,12,16H,8,10-11,13-14H2,(H,28,29,30,31)/t16-/m0/s1
• InChIKey: YXCTXUMBIRNIBI-INIZCTEOSA-N
• XLogP: 5.38
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 58154320) is 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

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

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

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

The InChIKey is YXCTXUMBIRNIBI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F4N5OS/c24-16-8-10-32(14-16)21-12-20(29-19-3-1-2-9-28-19)30-22(31-21)34-18-6-4-15(5-7-18)11-17(33)13-23(25,26)27/h1-7,9,12,16H,8,10-11,13-14H2,(H,28,29,30,31)/t16-/m0/s1.

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

4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 491.51 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 58154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).