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

C23H21ClF5N5O3S2 — CID 88576733

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 88576733) has the molecular formula C23H21ClF5N5O3S2 and a molecular weight of 610.03 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
• PubChem CID: 88576733
• Molecular Formula: C23H21ClF5N5O3S2
• Molecular Weight: 610.03 g/mol
• Exact Mass: 609.07
• IUPAC Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
• SMILES: CN(C)c1nc(CNC(=O)[C@@H]2CC(F)(F)CN2S(=O)(=O)c2ccc(Cl)s2)cc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C23H21ClF5N5O3S2/c1-33(2)21-31-15(9-16(32-21)13-3-5-14(6-4-13)23(27,28)29)11-30-20(35)17-10-22(25,26)12-34(17)39(36,37)19-8-7-18(24)38-19/h3-9,17H,10-12H2,1-2H3,(H,30,35)/t17-/m0/s1
• InChIKey: ODEFHTNMVKNCGC-KRWDZBQOSA-N
• XLogP: 4.66
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.03
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 88576733) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is CN(C)c1nc(CNC(=O)[C@@H]2CC(F)(F)CN2S(=O)(=O)c2ccc(Cl)s2)cc(-c2ccc(C(F)(F)F)cc2)n1.

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

The InChIKey is ODEFHTNMVKNCGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClF5N5O3S2/c1-33(2)21-31-15(9-16(32-21)13-3-5-14(6-4-13)23(27,28)29)11-30-20(35)17-10-22(25,26)12-34(17)39(36,37)19-8-7-18(24)38-19/h3-9,17H,10-12H2,1-2H3,(H,30,35)/t17-/m0/s1.

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 610.03 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 88576733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).