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

C27H27ClF5N5O4S2 — CID 88576641

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 88576641) has the molecular formula C27H27ClF5N5O4S2 and a molecular weight of 680.12 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 88576641
• Molecular Formula: C27H27ClF5N5O4S2
• Molecular Weight: 680.12 g/mol
• Exact Mass: 679.11
• IUPAC Name: (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(OCCN2CCCC2)n1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C27H27ClF5N5O4S2/c28-22-7-8-23(43-22)44(40,41)38-16-26(29,30)14-21(38)24(39)34-15-19-13-20(17-3-5-18(6-4-17)27(31,32)33)36-25(35-19)42-12-11-37-9-1-2-10-37/h3-8,13,21H,1-2,9-12,14-16H2,(H,34,39)/t21-/m0/s1
• InChIKey: DXESIGNLJRVRFF-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.12
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 88576641) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(OCCN2CCCC2)n1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is DXESIGNLJRVRFF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27ClF5N5O4S2/c28-22-7-8-23(43-22)44(40,41)38-16-26(29,30)14-21(38)24(39)34-15-19-13-20(17-3-5-18(6-4-17)27(31,32)33)36-25(35-19)42-12-11-37-9-1-2-10-37/h3-8,13,21H,1-2,9-12,14-16H2,(H,34,39)/t21-/m0/s1.

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

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 680.12 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).