(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide

C19H21ClN6O3S — CID 59543701

IUPAC(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C19H21ClN6O3S/c1-12-7-17(26(24-12)13-3-6-22-16(20)8-13)25-10-14(30(2,28)29)9-15(25)18(27)23-19(11-21)4-5-19/h3,6-8,14-15H,4-5,9-10H2,1-2H3,(H,23,27)/t14-,15+/m1/s1
InChIKeyGYRQXNBSXYASRP-CABCVRRESA-N
MW448.94 g/mol
LogP1.39
Rot. Bonds5

About (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 59543701) has the molecular formula C19H21ClN6O3S and a molecular weight of 448.94 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID59543701
Molecular FormulaC19H21ClN6O3S
Molecular Weight448.94 g/mol
Exact Mass448.11
IUPAC Name(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C19H21ClN6O3S/c1-12-7-17(26(24-12)13-3-6-22-16(20)8-13)25-10-14(30(2,28)29)9-15(25)18(27)23-19(11-21)4-5-19/h3,6-8,14-15H,4-5,9-10H2,1-2H3,(H,23,27)/t14-,15+/m1/s1
InChIKeyGYRQXNBSXYASRP-CABCVRRESA-N
XLogP1.39
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 66770529
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543474
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945224
(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543815
(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
(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
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543745
(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 66771969
4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 75246072
4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 91343062

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide (CID 59543701) is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(C)(=O)=O)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccnc(Cl)c2)n1.
What is the InChIKey of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is GYRQXNBSXYASRP-CABCVRRESA-N. The full InChI is InChI=1S/C19H21ClN6O3S/c1-12-7-17(26(24-12)13-3-6-22-16(20)8-13)25-10-14(30(2,28)29)9-15(25)18(27)23-19(11-21)4-5-19/h3,6-8,14-15H,4-5,9-10H2,1-2H3,(H,23,27)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 448.94 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).