1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C21H16ClF5N4O3S2 — CID 91402835

About 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 91402835) has the molecular formula C21H16ClF5N4O3S2 and a molecular weight of 566.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 91402835
• Molecular Formula: C21H16ClF5N4O3S2
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.03
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H16ClF5N4O3S2/c22-17-5-6-18(35-17)36(33,34)31-10-20(23,24)8-16(31)19(32)28-9-14-7-15(30-11-29-14)12-1-3-13(4-2-12)21(25,26)27/h1-7,11,16H,8-10H2,(H,28,32)
• InChIKey: AHCCKQMPWPXMME-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 91402835) is 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AHCCKQMPWPXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N4O3S2/c22-17-5-6-18(35-17)36(33,34)31-10-20(23,24)8-16(31)19(32)28-9-14-7-15(30-11-29-14)12-1-3-13(4-2-12)21(25,26)27/h1-7,11,16H,8-10H2,(H,28,32).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 566.96 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91402835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).