6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C22H25N5O2S — CID 134398567

IUPAC6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(-n3ccc(=O)[nH]3)ccc2C(=O)NSc2ccccc2)C(C)(C)C1
InChIInChI=1S/C22H25N5O2S/c1-15-13-22(2,3)26(14-15)20-17(21(29)25-30-16-7-5-4-6-8-16)9-10-18(23-20)27-12-11-19(28)24-27/h4-12,15H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKAIDKWFVLNWOFA-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.62
Rot. Bonds5

About 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 134398567) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID134398567
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(-n3ccc(=O)[nH]3)ccc2C(=O)NSc2ccccc2)C(C)(C)C1
InChIInChI=1S/C22H25N5O2S/c1-15-13-22(2,3)26(14-15)20-17(21(29)25-30-16-7-5-4-6-8-16)9-10-18(23-20)27-12-11-19(28)24-27/h4-12,15H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyKAIDKWFVLNWOFA-UHFFFAOYSA-N
XLogP3.62
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-oxo-1H-pyrazol-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 154012978
CID 153351070
CID 153351070
N-phenylsulfanyl-6-[3-[(2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134398820
N-(benzenesulfonyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-6-(3-trimethylsilylpyrazol-1-yl)pyridine-3-carboxamide
CID 156680988
N-(1,5-dimethylpyrazol-4-yl)sulfanyl-6-[3-[(2,2,3,3-tetramethylcyclopropyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134606035
6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-N-(2-trimethylgermylphenyl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 153351075
6-[5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1,5-dihydropyrazol-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 134606036
6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 142372589
6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 170396030
6-[5-(2,2-dicyclopropylethoxy)-1,5-dihydropyrazol-2-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 134606312
2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide
CID 139428802
N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 134399597

Frequently Asked Questions

What is the IUPAC name of 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 134398567) is 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2nc(-n3ccc(=O)[nH]3)ccc2C(=O)NSc2ccccc2)C(C)(C)C1.
What is the InChIKey of 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is KAIDKWFVLNWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-13-22(2,3)26(14-15)20-17(21(29)25-30-16-7-5-4-6-8-16)9-10-18(23-20)27-12-11-19(28)24-27/h4-12,15H,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-oxo-1H-pyrazol-2-yl)-N-phenylsulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134398567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).