(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H19F8N7O3S — CID 118008519

IUPAC(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H19F8N7O3S/c28-17-1-3-19(4-2-17)46(44,45)42-13-18(29)7-22(42)23(43)36-8-14-5-20(15-9-37-24(38-10-15)26(30,31)32)41-21(6-14)16-11-39-25(40-12-16)27(33,34)35/h1-6,9-12,18,22H,7-8,13H2,(H,36,43)/t18-,22+/m1/s1
InChIKeyZSDKCIXPAMDTMA-GCJKJVERSA-N
MW673.55 g/mol
LogP4.59
Rot. Bonds7

About (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008519) has the molecular formula C27H19F8N7O3S and a molecular weight of 673.55 g/mol. Its IUPAC name is (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008519
Molecular FormulaC27H19F8N7O3S
Molecular Weight673.55 g/mol
Exact Mass673.11
IUPAC Name(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H19F8N7O3S/c28-17-1-3-19(4-2-17)46(44,45)42-13-18(29)7-22(42)23(43)36-8-14-5-20(15-9-37-24(38-10-15)26(30,31)32)41-21(6-14)16-11-39-25(40-12-16)27(33,34)35/h1-6,9-12,18,22H,7-8,13H2,(H,36,43)/t18-,22+/m1/s1
InChIKeyZSDKCIXPAMDTMA-GCJKJVERSA-N
XLogP4.59
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008519) is (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZSDKCIXPAMDTMA-GCJKJVERSA-N. The full InChI is InChI=1S/C27H19F8N7O3S/c28-17-1-3-19(4-2-17)46(44,45)42-13-18(29)7-22(42)23(43)36-8-14-5-20(15-9-37-24(38-10-15)26(30,31)32)41-21(6-14)16-11-39-25(40-12-16)27(33,34)35/h1-6,9-12,18,22H,7-8,13H2,(H,36,43)/t18-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 673.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2,6-bis[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).