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

C27H28F3N3O4S2 — CID 147109214

IUPAC1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESCc1nc(C)c(-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)c(C)c2)s1
InChIInChI=1S/C27H28F3N3O4S2/c1-15-10-18(23-16(2)32-17(3)38-23)4-5-22(15)39(36,37)19-11-20(21(34)12-25(14-31)6-7-25)33(13-19)24(35)26(8-9-26)27(28,29)30/h4-5,10,19-20H,6-9,11-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyBMEAWXWERMIYRK-UXHICEINSA-N
MW579.67 g/mol
LogP5.08
Rot. Bonds7

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

1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 147109214) has the molecular formula C27H28F3N3O4S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID147109214
Molecular FormulaC27H28F3N3O4S2
Molecular Weight579.67 g/mol
Exact Mass579.15
IUPAC Name1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESCc1nc(C)c(-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)c(C)c2)s1
InChIInChI=1S/C27H28F3N3O4S2/c1-15-10-18(23-16(2)32-17(3)38-23)4-5-22(15)39(36,37)19-11-20(21(34)12-25(14-31)6-7-25)33(13-19)24(35)26(8-9-26)27(28,29)30/h4-5,10,19-20H,6-9,11-13H2,1-3H3/t19-,20+/m1/s1
InChIKeyBMEAWXWERMIYRK-UXHICEINSA-N
XLogP5.08
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]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)-2-methylphenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366209
(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)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366310
(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-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382437
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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 147109214) is 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is Cc1nc(C)c(-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)c(C)c2)s1.
What is the InChIKey of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is BMEAWXWERMIYRK-UXHICEINSA-N. The full InChI is InChI=1S/C27H28F3N3O4S2/c1-15-10-18(23-16(2)32-17(3)38-23)4-5-22(15)39(36,37)19-11-20(21(34)12-25(14-31)6-7-25)33(13-19)24(35)26(8-9-26)27(28,29)30/h4-5,10,19-20H,6-9,11-13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 579.67 g/mol, XLogP of 5.08, 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-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 147109214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).