(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H18F8N6O4S — CID 134257462

IUPAC(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C23H18F8N6O4S/c1-11-15(25)5-17(37(11)42(39,40)19-3-2-14(24)9-33-19)20(38)34-6-12-4-16(32-10-18(12)41-23(29,30)31)13-7-35-21(36-8-13)22(26,27)28/h2-4,7-11,15,17H,5-6H2,1H3,(H,34,38)/t11-,15+,17-/m0/s1
InChIKeyVLAHLSPRWCHESK-CXMBCZLWSA-N
MW626.49 g/mol
LogP3.80
Rot. Bonds7

About (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134257462) has the molecular formula C23H18F8N6O4S and a molecular weight of 626.49 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134257462
Molecular FormulaC23H18F8N6O4S
Molecular Weight626.49 g/mol
Exact Mass626.10
IUPAC Name(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C23H18F8N6O4S/c1-11-15(25)5-17(37(11)42(39,40)19-3-2-14(24)9-33-19)20(38)34-6-12-4-16(32-10-18(12)41-23(29,30)31)13-7-35-21(36-8-13)22(26,27)28/h2-4,7-11,15,17H,5-6H2,1H3,(H,34,38)/t11-,15+,17-/m0/s1
InChIKeyVLAHLSPRWCHESK-CXMBCZLWSA-N
XLogP3.80
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-fluoro-1-(4-fluorophenylsulfonyl)-N-((5-methoxy-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019745
US11236046, Example 188
CID 118020012
US10597383, Example 15
CID 134191879
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(2-pyrimidin-4-ylacetyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410112
(2S)-1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 87172846
1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 90971022
(2R,4R)-4-fluoro-2-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 118007861
4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008693
(2R,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008695
(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019945
(2S,4R)-4-fluoro-N-([5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)pyrrolidine-2-carboxamide
CID 118019966
tert-butyl (2S,4R)-4-fluoro-2-[([5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 118020016

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134257462) is (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2OC(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VLAHLSPRWCHESK-CXMBCZLWSA-N. The full InChI is InChI=1S/C23H18F8N6O4S/c1-11-15(25)5-17(37(11)42(39,40)19-3-2-14(24)9-33-19)20(38)34-6-12-4-16(32-10-18(12)41-23(29,30)31)13-7-35-21(36-8-13)22(26,27)28/h2-4,7-11,15,17H,5-6H2,1H3,(H,34,38)/t11-,15+,17-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 626.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134257462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).