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

C26H26F3N3O4S2 — CID 147037343

IUPAC1-[2-[(2S,4R)-4-[2-methyl-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)c(C)c2)s1
InChIInChI=1S/C26H26F3N3O4S2/c1-15-9-17(21-12-31-16(2)37-21)3-4-22(15)38(35,36)18-10-19(20(33)11-24(14-30)5-6-24)32(13-18)23(34)25(7-8-25)26(27,28)29/h3-4,9,12,18-19H,5-8,10-11,13H2,1-2H3/t18-,19+/m1/s1
InChIKeyAYTNMHQNNAAACD-MOPGFXCFSA-N
MW565.64 g/mol
LogP4.78
Rot. Bonds7

About 1-[2-[(2S,4R)-4-[2-methyl-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-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 147037343) has the molecular formula C26H26F3N3O4S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-[2-methyl-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-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID147037343
Molecular FormulaC26H26F3N3O4S2
Molecular Weight565.64 g/mol
Exact Mass565.13
IUPAC Name1-[2-[(2S,4R)-4-[2-methyl-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)c(C)c2)s1
InChIInChI=1S/C26H26F3N3O4S2/c1-15-9-17(21-12-31-16(2)37-21)3-4-22(15)38(35,36)18-10-19(20(33)11-24(14-30)5-6-24)32(13-18)23(34)25(7-8-25)26(27,28)29/h3-4,9,12,18-19H,5-8,10-11,13H2,1-2H3/t18-,19+/m1/s1
InChIKeyAYTNMHQNNAAACD-MOPGFXCFSA-N
XLogP4.78
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-[2-methyl-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-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 147037343) is 1-[2-[(2S,4R)-4-[2-methyl-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-[2-methyl-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-[2-methyl-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)c(C)c2)s1.
What is the InChIKey of 1-[2-[(2S,4R)-4-[2-methyl-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 AYTNMHQNNAAACD-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H26F3N3O4S2/c1-15-9-17(21-12-31-16(2)37-21)3-4-22(15)38(35,36)18-10-19(20(33)11-24(14-30)5-6-24)32(13-18)23(34)25(7-8-25)26(27,28)29/h3-4,9,12,18-19H,5-8,10-11,13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-[2-methyl-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-[2-methyl-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 565.64 g/mol, XLogP of 4.78, 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-[2-methyl-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 147037343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).