1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea

C31H29F2N7O3S2 — CID 71065866

About 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea

1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea (PubChem CID 71065866) has the molecular formula C31H29F2N7O3S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea
• PubChem CID: 71065866
• Molecular Formula: C31H29F2N7O3S2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.17
• IUPAC Name: 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea
• SMILES: CS(=O)(=O)Nc1ccc(-c2nsc(NC(=O)NC(CCC(c3ccc(F)cc3)c3ccc(F)cc3)Cc3ncccn3)n2)cc1
• InChI: InChI=1S/C31H29F2N7O3S2/c1-45(42,43)40-25-13-7-22(8-14-25)29-37-31(44-39-29)38-30(41)36-26(19-28-34-17-2-18-35-28)15-16-27(20-3-9-23(32)10-4-20)21-5-11-24(33)12-6-21/h2-14,17-18,26-27,40H,15-16,19H2,1H3,(H2,36,37,38,39,41)
• InChIKey: UNGROQZHVBWHLG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 138.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea?

The IUPAC name of 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea (CID 71065866) is 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea.

What is the SMILES notation for 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea?

The canonical SMILES for 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea is CS(=O)(=O)Nc1ccc(-c2nsc(NC(=O)NC(CCC(c3ccc(F)cc3)c3ccc(F)cc3)Cc3ncccn3)n2)cc1.

What is the InChIKey of 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea?

The InChIKey is UNGROQZHVBWHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O3S2/c1-45(42,43)40-25-13-7-22(8-14-25)29-37-31(44-39-29)38-30(41)36-26(19-28-34-17-2-18-35-28)15-16-27(20-3-9-23(32)10-4-20)21-5-11-24(33)12-6-21/h2-14,17-18,26-27,40H,15-16,19H2,1H3,(H2,36,37,38,39,41).

What are the key properties of 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea?

1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 649.75 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,5-bis(4-fluorophenyl)-1-pyrimidin-2-ylpentan-2-yl]-3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 71065866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).