(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H24F3N5O5S — CID 130366538

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1
InChIInChI=1S/C25H24F3N5O5S/c1-38-22-30-11-16(12-31-22)15-2-4-17(5-3-15)39(36,37)18-10-19(20(34)32-23(14-29)6-7-23)33(13-18)21(35)24(8-9-24)25(26,27)28/h2-5,11-12,18-19H,6-10,13H2,1H3,(H,32,34)/t18-,19+/m1/s1
InChIKeyGIJIPYJJUBVFCU-MOPGFXCFSA-N
MW563.56 g/mol
LogP2.41
Rot. Bonds7

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366538) has the molecular formula C25H24F3N5O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366538
Molecular FormulaC25H24F3N5O5S
Molecular Weight563.56 g/mol
Exact Mass563.15
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1
InChIInChI=1S/C25H24F3N5O5S/c1-38-22-30-11-16(12-31-22)15-2-4-17(5-3-15)39(36,37)18-10-19(20(34)32-23(14-29)6-7-23)33(13-18)21(35)24(8-9-24)25(26,27)28/h2-5,11-12,18-19H,6-10,13H2,1H3,(H,32,34)/t18-,19+/m1/s1
InChIKeyGIJIPYJJUBVFCU-MOPGFXCFSA-N
XLogP2.41
TPSA142.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366538) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is COc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is GIJIPYJJUBVFCU-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H24F3N5O5S/c1-38-22-30-11-16(12-31-22)15-2-4-17(5-3-15)39(36,37)18-10-19(20(34)32-23(14-29)6-7-23)33(13-18)21(35)24(8-9-24)25(26,27)28/h2-5,11-12,18-19H,6-10,13H2,1H3,(H,32,34)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).