(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide

C26H26F6N4O4S2 — CID 163649979

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)CCCCC(F)(F)F)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H26F6N4O4S2/c1-15-34-12-20(41-15)16-5-6-21(18(10-16)26(30,31)32)42(39,40)17-11-19(23(38)35-24(14-33)8-9-24)36(13-17)22(37)4-2-3-7-25(27,28)29/h5-6,10,12,17,19H,2-4,7-9,11,13H2,1H3,(H,35,38)/t17-,19+/m1/s1
InChIKeyILKZXRXDTLHQGG-MJGOQNOKSA-N
MW636.64 g/mol
LogP5.18
Rot. Bonds9

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide (PubChem CID 163649979) has the molecular formula C26H26F6N4O4S2 and a molecular weight of 636.64 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
PubChem CID163649979
Molecular FormulaC26H26F6N4O4S2
Molecular Weight636.64 g/mol
Exact Mass636.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)CCCCC(F)(F)F)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C26H26F6N4O4S2/c1-15-34-12-20(41-15)16-5-6-21(18(10-16)26(30,31)32)42(39,40)17-11-19(23(38)35-24(14-33)8-9-24)36(13-17)22(37)4-2-3-7-25(27,28)29/h5-6,10,12,17,19H,2-4,7-9,11,13H2,1H3,(H,35,38)/t17-,19+/m1/s1
InChIKeyILKZXRXDTLHQGG-MJGOQNOKSA-N
XLogP5.18
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide 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)-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide (CID 163649979) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide is Cc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)CCCCC(F)(F)F)C3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ILKZXRXDTLHQGG-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H26F6N4O4S2/c1-15-34-12-20(41-15)16-5-6-21(18(10-16)26(30,31)32)42(39,40)17-11-19(23(38)35-24(14-33)8-9-24)36(13-17)22(37)4-2-3-7-25(27,28)29/h5-6,10,12,17,19H,2-4,7-9,11,13H2,1H3,(H,35,38)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 636.64 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163649979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).