5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide

C19H19F3N6O2S — CID 123509084

IUPAC5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)nc1)c1cnc(N2CCC(O)C2)c(C2CCN=N2)c1
InChIInChI=1S/C19H19F3N6O2S/c20-19(21,22)31-16-2-1-12(9-23-16)26-18(30)11-7-14(15-3-5-25-27-15)17(24-8-11)28-6-4-13(29)10-28/h1-2,7-9,13,15,29H,3-6,10H2,(H,26,30)
InChIKeyMVWNLJPZNCOCQY-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.81
Rot. Bonds5

About 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide

5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 123509084) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide
PubChem CID123509084
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)nc1)c1cnc(N2CCC(O)C2)c(C2CCN=N2)c1
InChIInChI=1S/C19H19F3N6O2S/c20-19(21,22)31-16-2-1-12(9-23-16)26-18(30)11-7-14(15-3-5-25-27-15)17(24-8-11)28-6-4-13(29)10-28/h1-2,7-9,13,15,29H,3-6,10H2,(H,26,30)
InChIKeyMVWNLJPZNCOCQY-UHFFFAOYSA-N
XLogP3.81
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-6-(3-Hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-((trifluoromethyl)thio)phenyl)nicotinamide
CID 89908303
(S)-6-(3-Hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-((trifluoromethyl)thio)phenyl)nicotinamide
CID 89906128
(R)-5'-Cyano-2-(3-hydroxypyrrolidin-1-yl)-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195105
(S)-5'-Fluoro-2-(3-(hydroxymethyl)pyrrolidin-1-yl)-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195180
(R)-N-(3-Fluoro-4-((trifluoromethyl)thio)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 118195193
(R)-N-(4-((Chlorodifluoromethyl)thio)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 118195219
5'-Fluoro-2-((2-hydroxyethyl)(methyl)amino)-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195223
(R)-N-(4-((Chlorodifluoromethyl)thio)phenyl)-5'-fluoro-2-(3-hydroxypyrrolidin-1-yl)-[3,3'-bipyridine]-5-carboxamide
CID 118195271
2-(Ethyl(2-hydroxyethyl)amino)-5'-fluoro-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195298
(S)-5'-Cyano-2-(3-(hydroxymethyl)pyrrolidin-1-yl)-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195322
(R)-5'-Fluoro-2-(3-hydroxypyrrolidin-1-yl)-N-(4-((trifluoromethyl)thio)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195333
(R)-5'-Fluoro-N-(3-fluoro-4-((trifluoromethyl)thio)phenyl)-2-(3-hydroxypyrrolidin-1-yl)-[3,3'-bipyridine]-5-carboxamide
CID 118195345

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide (CID 123509084) is 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide is O=C(Nc1ccc(SC(F)(F)F)nc1)c1cnc(N2CCC(O)C2)c(C2CCN=N2)c1.
What is the InChIKey of 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is MVWNLJPZNCOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c20-19(21,22)31-16-2-1-12(9-23-16)26-18(30)11-7-14(15-3-5-25-27-15)17(24-8-11)28-6-4-13(29)10-28/h1-2,7-9,13,15,29H,3-6,10H2,(H,26,30).
What are the key properties of 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide?
5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-3H-pyrazol-3-yl)-6-(3-hydroxypyrrolidin-1-yl)-N-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 123509084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).