4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

C21H21F3N6OS2 — CID 58154337

About 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one

4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (PubChem CID 58154337) has the molecular formula C21H21F3N6OS2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one.

Molecular Properties

• Compound Name: 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
• PubChem CID: 58154337
• Molecular Formula: C21H21F3N6OS2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.12
• IUPAC Name: 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one
• SMILES: CC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ncns3)cc(N3CC[C@H](F)C3)n2)cc1
• InChI: InChI=1S/C21H21F3N6OS2/c1-21(23,24)10-15(31)8-13-2-4-16(5-3-13)32-20-28-17(27-19-25-12-26-33-19)9-18(29-20)30-7-6-14(22)11-30/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,25,26,27,28,29)/t14-/m0/s1
• InChIKey: ZCLRFOWSMCHVPK-AWEZNQCLSA-N
• XLogP: 4.93
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The IUPAC name of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one (CID 58154337) is 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The canonical SMILES for 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is CC(F)(F)CC(=O)Cc1ccc(Sc2nc(Nc3ncns3)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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

The InChIKey is ZCLRFOWSMCHVPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N6OS2/c1-21(23,24)10-15(31)8-13-2-4-16(5-3-13)32-20-28-17(27-19-25-12-26-33-19)9-18(29-20)30-7-6-14(22)11-30/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,25,26,27,28,29)/t14-/m0/s1.

What are the key properties of 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one?

4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one has a molecular weight of 494.57 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]pentan-2-one is sourced from PubChem (CID 58154337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).