(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C23H27F6N3O5S2 — CID 74627693

IUPAC(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C(N)S)CC2)CC1
InChIInChI=1S/C23H27F6N3O5S2/c1-20(4-5-20)19(34)32-10-13(9-15(32)17(33)31-21(6-7-21)18(30)38)39(35,36)16-3-2-12(37-11-22(24,25)26)8-14(16)23(27,28)29/h2-3,8,13,15,18,38H,4-7,9-11,30H2,1H3,(H,31,33)/t13-,15+,18?/m1/s1
InChIKeyYGXGTWQFSQXTMU-PWXCZCIESA-N
MW603.61 g/mol
LogP3.05
Rot. Bonds8

About (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 74627693) has the molecular formula C23H27F6N3O5S2 and a molecular weight of 603.61 g/mol. Its IUPAC name is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID74627693
Molecular FormulaC23H27F6N3O5S2
Molecular Weight603.61 g/mol
Exact Mass603.13
IUPAC Name(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C(N)S)CC2)CC1
InChIInChI=1S/C23H27F6N3O5S2/c1-20(4-5-20)19(34)32-10-13(9-15(32)17(33)31-21(6-7-21)18(30)38)39(35,36)16-3-2-12(37-11-22(24,25)26)8-14(16)23(27,28)29/h2-3,8,13,15,18,38H,4-7,9-11,30H2,1H3,(H,31,33)/t13-,15+,18?/m1/s1
InChIKeyYGXGTWQFSQXTMU-PWXCZCIESA-N
XLogP3.05
TPSA118.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10689339, Example 7
CID 130366169
US10689339, Example 5
CID 130366243
US10689339, Example 6
CID 130366195
US10689339, Example 38
CID 130366531
US10689339, Example 40
CID 130366578
US10689339, Example 42
CID 130382412
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 74331698
(4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide
CID 137348740
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543496
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 59543554
(2S,4R)-4-[4-(2,2,2-Trifluoro-ethoxy)-2-trifluoromethyl-benzenesulfonyl]-1-(1-trifluoromethyl-cyclopropanecarbonyl)-pyrrolidine-2-carboxylic Acid (1-cyano-cyclopropyl)-amide
CID 59543587
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543672

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 74627693) is (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C(N)S)CC2)CC1.
What is the InChIKey of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YGXGTWQFSQXTMU-PWXCZCIESA-N. The full InChI is InChI=1S/C23H27F6N3O5S2/c1-20(4-5-20)19(34)32-10-13(9-15(32)17(33)31-21(6-7-21)18(30)38)39(35,36)16-3-2-12(37-11-22(24,25)26)8-14(16)23(27,28)29/h2-3,8,13,15,18,38H,4-7,9-11,30H2,1H3,(H,31,33)/t13-,15+,18?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 603.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 74627693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).