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

C20H18F4N6OS2 — CID 58154334

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

4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 58154334) has the molecular formula C20H18F4N6OS2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 58154334
• Molecular Formula: C20H18F4N6OS2
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.09
• IUPAC Name: 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: O=C(Cc1ccc(Sc2nc(Nc3ncns3)cc(N3CC[C@H](F)C3)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C20H18F4N6OS2/c21-13-5-6-30(10-13)17-8-16(27-18-25-11-26-33-18)28-19(29-17)32-15-3-1-12(2-4-15)7-14(31)9-20(22,23)24/h1-4,8,11,13H,5-7,9-10H2,(H,25,26,27,28,29)/t13-/m0/s1
• InChIKey: AGAAGRWCVYMBIF-ZDUSSCGKSA-N
• XLogP: 4.84
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 58154334) is 4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is O=C(Cc1ccc(Sc2nc(Nc3ncns3)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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is AGAAGRWCVYMBIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18F4N6OS2/c21-13-5-6-30(10-13)17-8-16(27-18-25-11-26-33-18)28-19(29-17)32-15-3-1-12(2-4-15)7-14(31)9-20(22,23)24/h1-4,8,11,13H,5-7,9-10H2,(H,25,26,27,28,29)/t13-/m0/s1.

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

4,4,4-trifluoro-1-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 498.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 58154334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).