(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine

C17H28F2N4O2S — CID 92604471

IUPAC(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCCC[C@H]1CCN1CCCC1
InChIInChI=1S/C17H28F2N4O2S/c1-13-16(14(2)23(20-13)17(18)19)26(24,25)22-11-4-3-7-15(22)8-12-21-9-5-6-10-21/h15,17H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyBTPVVGWESJLHBQ-HNNXBMFYSA-N
MW390.50 g/mol
LogP2.92
Rot. Bonds6

About (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine

(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine (PubChem CID 92604471) has the molecular formula C17H28F2N4O2S and a molecular weight of 390.50 g/mol. Its IUPAC name is (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine.

Molecular Properties

Compound Name(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
PubChem CID92604471
Molecular FormulaC17H28F2N4O2S
Molecular Weight390.50 g/mol
Exact Mass390.19
IUPAC Name(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCCC[C@H]1CCN1CCCC1
InChIInChI=1S/C17H28F2N4O2S/c1-13-16(14(2)23(20-13)17(18)19)26(24,25)22-11-4-3-7-15(22)8-12-21-9-5-6-10-21/h15,17H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyBTPVVGWESJLHBQ-HNNXBMFYSA-N
XLogP2.92
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
CID 46957212
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 80671277
1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-amine
CID 62061770
4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 138997310
(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine
CID 51853523
1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255037
[1-(3-amino-1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]methanol
CID 105358382
3-amino-N-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584705
1-(difluoromethyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
CID 51597914
2-(4-methyl-1,2,4-triazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 87052111
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]methanamine;hydrochloride
CID 119969248
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022436

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine?
The IUPAC name of (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine (CID 92604471) is (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine.
What is the SMILES notation for (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine?
The canonical SMILES for (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCCC[C@H]1CCN1CCCC1.
What is the InChIKey of (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine?
The InChIKey is BTPVVGWESJLHBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28F2N4O2S/c1-13-16(14(2)23(20-13)17(18)19)26(24,25)22-11-4-3-7-15(22)8-12-21-9-5-6-10-21/h15,17H,3-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine?
(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine has a molecular weight of 390.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine is sourced from PubChem (CID 92604471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).