(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H18F8N6O3S — CID 134249012

IUPAC(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C23H18F8N6O3S/c1-11-16(25)5-17(37(11)41(39,40)18-3-2-15(24)10-32-18)20(38)34-7-13-4-12(6-33-19(13)22(26,27)28)14-8-35-21(36-9-14)23(29,30)31/h2-4,6,8-11,16-17H,5,7H2,1H3,(H,34,38)/t11-,16-,17-/m1/s1
InChIKeyVKEAEKSINNNTSM-SSKCKEOISA-N
MW610.49 g/mol
LogP3.92
Rot. Bonds6

About (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134249012) has the molecular formula C23H18F8N6O3S and a molecular weight of 610.49 g/mol. Its IUPAC name is (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134249012
Molecular FormulaC23H18F8N6O3S
Molecular Weight610.49 g/mol
Exact Mass610.10
IUPAC Name(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@H](F)C[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)cnc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C23H18F8N6O3S/c1-11-16(25)5-17(37(11)41(39,40)18-3-2-15(24)10-32-18)20(38)34-7-13-4-12(6-33-19(13)22(26,27)28)14-8-35-21(36-9-14)23(29,30)31/h2-4,6,8-11,16-17H,5,7H2,1H3,(H,34,38)/t11-,16-,17-/m1/s1
InChIKeyVKEAEKSINNNTSM-SSKCKEOISA-N
XLogP3.92
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134249012) is (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-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)cnc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cn1.
What is the InChIKey of (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VKEAEKSINNNTSM-SSKCKEOISA-N. The full InChI is InChI=1S/C23H18F8N6O3S/c1-11-16(25)5-17(37(11)41(39,40)18-3-2-15(24)10-32-18)20(38)34-7-13-4-12(6-33-19(13)22(26,27)28)14-8-35-21(36-9-14)23(29,30)31/h2-4,6,8-11,16-17H,5,7H2,1H3,(H,34,38)/t11-,16-,17-/m1/s1.
What are the key properties of (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 610.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methyl-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134249012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).