2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine

C20H21F2N3O2S — CID 58287508

IUPAC2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)Cc1cccc(CCc2ccccn2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-14-19(15(2)25(24-14)20(21)22)28(26,27)13-17-7-5-6-16(12-17)9-10-18-8-3-4-11-23-18/h3-8,11-12,20H,9-10,13H2,1-2H3
InChIKeyBVTQAOVTRPHJFC-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine

2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine (PubChem CID 58287508) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine
PubChem CID58287508
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)Cc1cccc(CCc2ccccn2)c1
InChIInChI=1S/C20H21F2N3O2S/c1-14-19(15(2)25(24-14)20(21)22)28(26,27)13-17-7-5-6-16(12-17)9-10-18-8-3-4-11-23-18/h3-8,11-12,20H,9-10,13H2,1-2H3
InChIKeyBVTQAOVTRPHJFC-UHFFFAOYSA-N
XLogP4.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(difluoromethyl)-3,5-dimethyl-N-[(2R)-1-pyridin-2-ylpropan-2-yl]pyrazole-4-sulfonamide
CID 51597908
N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 19614787
2-(difluoromethylsulfonylmethyl)pyridine
CID 66972194
N-ethyl-2,3,5,6-tetramethyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 23905703
1-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 19581972
4-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 10398308
1-(3-propylphenyl)-3-pyridin-2-ylpropan-1-ol
CID 105131085
4-(3-methylphenyl)-N-(pyridin-2-ylmethyl)butan-2-amine
CID 61171888
2-methoxy-4-(2-pyridin-2-ylethyl)pyridine
CID 59293409
N-(benzylsulfamoyl)-4-(2-pyridin-2-ylethyl)aniline
CID 56883395
2-[2-[4-(chloromethyl)-3,5-dimethylpyrazol-1-yl]ethyl]pyridine
CID 60893202
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022458

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine?
The IUPAC name of 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine (CID 58287508) is 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine.
What is the SMILES notation for 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine?
The canonical SMILES for 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine is Cc1nn(C(F)F)c(C)c1S(=O)(=O)Cc1cccc(CCc2ccccn2)c1.
What is the InChIKey of 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine?
The InChIKey is BVTQAOVTRPHJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-14-19(15(2)25(24-14)20(21)22)28(26,27)13-17-7-5-6-16(12-17)9-10-18-8-3-4-11-23-18/h3-8,11-12,20H,9-10,13H2,1-2H3.
What are the key properties of 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine?
2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine has a molecular weight of 405.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonylmethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 58287508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).