1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

C25H24F3N3O4S2 — CID 147359474

IUPAC1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)CC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)s1
InChIInChI=1S/C25H24F3N3O4S2/c1-15-30-12-21(36-15)16-2-4-17(5-3-16)37(34,35)18-10-19(20(32)11-23(14-29)6-7-23)31(13-18)22(33)24(8-9-24)25(26,27)28/h2-5,12,18-19H,6-11,13H2,1H3/t18-,19+/m1/s1
InChIKeyDGYQNZOBFCDPNK-MOPGFXCFSA-N
MW551.61 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 147359474) has the molecular formula C25H24F3N3O4S2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID147359474
Molecular FormulaC25H24F3N3O4S2
Molecular Weight551.61 g/mol
Exact Mass551.12
IUPAC Name1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)CC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)s1
InChIInChI=1S/C25H24F3N3O4S2/c1-15-30-12-21(36-15)16-2-4-17(5-3-16)37(34,35)18-10-19(20(32)11-23(14-29)6-7-23)31(13-18)22(33)24(8-9-24)25(26,27)28/h2-5,12,18-19H,6-11,13H2,1H3/t18-,19+/m1/s1
InChIKeyDGYQNZOBFCDPNK-MOPGFXCFSA-N
XLogP4.47
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

US10689339, Example 60
CID 130366219
US10689339, Example 63
CID 130366301
US10689339, Example 61
CID 130366509
US10689339, Example 49
CID 130366514
US10689339, Example 50
CID 130366573
US10689339, Example 48
CID 130366175
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366210
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366216
(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366302
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366339
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754170

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 147359474) is 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is Cc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)CC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)s1.
What is the InChIKey of 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is DGYQNZOBFCDPNK-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H24F3N3O4S2/c1-15-30-12-21(36-15)16-2-4-17(5-3-16)37(34,35)18-10-19(20(32)11-23(14-29)6-7-23)31(13-18)22(33)24(8-9-24)25(26,27)28/h2-5,12,18-19H,6-11,13H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 551.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 147359474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).