(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C26H31F5N6O3S — CID 70843778

IUPAC(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3C(F)(F)F)C[C@H]2C(=O)NC2(N)CC2)n(C2CCC2)n1
InChIInChI=1S/C26H31F5N6O3S/c1-15-9-22(37(34-15)16-3-2-4-16)36-12-18(11-20(36)23(38)33-25(32)7-8-25)41(39,40)21-6-5-17(10-19(21)26(29,30)31)35-13-24(27,28)14-35/h5-6,9-10,16,18,20H,2-4,7-8,11-14,32H2,1H3,(H,33,38)/t18-,20+/m1/s1
InChIKeyVOTSBXWHNWATBK-QUCCMNQESA-N
MW602.63 g/mol
LogP3.38
Rot. Bonds7

About (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 70843778) has the molecular formula C26H31F5N6O3S and a molecular weight of 602.63 g/mol. Its IUPAC name is (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID70843778
Molecular FormulaC26H31F5N6O3S
Molecular Weight602.63 g/mol
Exact Mass602.21
IUPAC Name(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3C(F)(F)F)C[C@H]2C(=O)NC2(N)CC2)n(C2CCC2)n1
InChIInChI=1S/C26H31F5N6O3S/c1-15-9-22(37(34-15)16-3-2-4-16)36-12-18(11-20(36)23(38)33-25(32)7-8-25)41(39,40)21-6-5-17(10-19(21)26(29,30)31)35-13-24(27,28)14-35/h5-6,9-10,16,18,20H,2-4,7-8,11-14,32H2,1H3,(H,33,38)/t18-,20+/m1/s1
InChIKeyVOTSBXWHNWATBK-QUCCMNQESA-N
XLogP3.38
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-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

(2R,4R)-N-(1-aminocyclopropyl)-1-(2-cyclohexyl-5-methylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 70843665
(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 59543510
(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 66771969
(2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
CID 159406583
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 68500154
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
CID 66772141
methyl (4R)-1-[2-(2,6-dimethyl-4-pyridinyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770514
(2R,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1-[5-methyl-2-(oxan-4-yl)pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 68503101
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378
(2S,4R)-1-(5-methyl-2-propan-2-ylpyrazol-3-yl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 86646841

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 70843778) is (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3C(F)(F)F)C[C@H]2C(=O)NC2(N)CC2)n(C2CCC2)n1.
What is the InChIKey of (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VOTSBXWHNWATBK-QUCCMNQESA-N. The full InChI is InChI=1S/C26H31F5N6O3S/c1-15-9-22(37(34-15)16-3-2-4-16)36-12-18(11-20(36)23(38)33-25(32)7-8-25)41(39,40)21-6-5-17(10-19(21)26(29,30)31)35-13-24(27,28)14-35/h5-6,9-10,16,18,20H,2-4,7-8,11-14,32H2,1H3,(H,33,38)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-aminocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-(3,3-difluoroazetidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70843778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).