(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H18F6N4O3S — CID 118019640

About (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019640) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019640
• Molecular Formula: C23H18F6N4O3S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.10
• IUPAC Name: (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H18F6N4O3S/c24-15-7-21(33(11-15)37(35,36)17-5-6-18(25)19(26)9-17)22(34)30-10-16-8-20(32-12-31-16)13-1-3-14(4-2-13)23(27,28)29/h1-6,8-9,12,15,21H,7,10-11H2,(H,30,34)/t15-,21+/m1/s1
• InChIKey: CSUMASYLFZPZKR-VFNWGFHPSA-N
• XLogP: 3.86
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019640) is (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CSUMASYLFZPZKR-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-15-7-21(33(11-15)37(35,36)17-5-6-18(25)19(26)9-17)22(34)30-10-16-8-20(32-12-31-16)13-1-3-14(4-2-13)23(27,28)29/h1-6,8-9,12,15,21H,7,10-11H2,(H,30,34)/t15-,21+/m1/s1.

What are the key properties of (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(3,4-difluorophenyl)sulfonyl-4-fluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).