(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C16H20F3N5O3S — CID 59543522

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O3S/c1-10-5-13(24(22-10)9-16(17,18)19)23-7-11(28(2,26)27)6-12(23)14(25)21-15(8-20)3-4-15/h5,11-12H,3-4,6-7,9H2,1-2H3,(H,21,25)/t11-,12+/m1/s1
InChIKeyNNAJYNOPQGYWPF-NEPJUHHUSA-N
MW419.43 g/mol
LogP0.92
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59543522) has the molecular formula C16H20F3N5O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID59543522
Molecular FormulaC16H20F3N5O3S
Molecular Weight419.43 g/mol
Exact Mass419.12
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C16H20F3N5O3S/c1-10-5-13(24(22-10)9-16(17,18)19)23-7-11(28(2,26)27)6-12(23)14(25)21-15(8-20)3-4-15/h5,11-12H,3-4,6-7,9H2,1-2H3,(H,21,25)/t11-,12+/m1/s1
InChIKeyNNAJYNOPQGYWPF-NEPJUHHUSA-N
XLogP0.92
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543815
N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 72322248
[(2S,4R)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
CID 89857491
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfinyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 89864850
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105571
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105576
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 43062028
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45861415
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 51927993
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56249900
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 124871108
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
CID 59543571

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 59543522) is (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NNAJYNOPQGYWPF-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20F3N5O3S/c1-10-5-13(24(22-10)9-16(17,18)19)23-7-11(28(2,26)27)6-12(23)14(25)21-15(8-20)3-4-15/h5,11-12H,3-4,6-7,9H2,1-2H3,(H,21,25)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 0.92, 5 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-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).