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

C19H24F3N5O3S — CID 59543815

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)CC3CC3)C[C@H]2C(=O)NC2(C#N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C19H24F3N5O3S/c1-12-6-16(27(25-12)11-19(20,21)22)26-8-14(31(29,30)9-13-2-3-13)7-15(26)17(28)24-18(10-23)4-5-18/h6,13-15H,2-5,7-9,11H2,1H3,(H,24,28)/t14-,15+/m1/s1
InChIKeyIHFUGRIHVKQJGW-CABCVRRESA-N
MW459.49 g/mol
LogP1.70
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59543815) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID59543815
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)CC3CC3)C[C@H]2C(=O)NC2(C#N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C19H24F3N5O3S/c1-12-6-16(27(25-12)11-19(20,21)22)26-8-14(31(29,30)9-13-2-3-13)7-15(26)17(28)24-18(10-23)4-5-18/h6,13-15H,2-5,7-9,11H2,1H3,(H,24,28)/t14-,15+/m1/s1
InChIKeyIHFUGRIHVKQJGW-CABCVRRESA-N
XLogP1.70
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 59543815) is (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-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-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)CC3CC3)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-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is IHFUGRIHVKQJGW-CABCVRRESA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-12-6-16(27(25-12)11-19(20,21)22)26-8-14(31(29,30)9-13-2-3-13)7-15(26)17(28)24-18(10-23)4-5-18/h6,13-15H,2-5,7-9,11H2,1H3,(H,24,28)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 1.70, 7 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-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).