[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C18H17F4N5O2 — CID 153366895

IUPAC[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nnc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C(F)(F)C2)o1
InChIInChI=1S/C18H17F4N5O2/c1-10-24-25-17(29-10)26-5-3-14(18(21,22)9-26)16(28)27-15(2-4-23-27)11-6-12(19)8-13(20)7-11/h4,6-8,14-15H,2-3,5,9H2,1H3/t14-,15-/m0/s1
InChIKeyBLWOEAIZHBGXMR-GJZGRUSLSA-N
MW411.36 g/mol
LogP3.08
Rot. Bonds3

About [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 153366895) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID153366895
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC Name[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1nnc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C(F)(F)C2)o1
InChIInChI=1S/C18H17F4N5O2/c1-10-24-25-17(29-10)26-5-3-14(18(21,22)9-26)16(28)27-15(2-4-23-27)11-6-12(19)8-13(20)7-11/h4,6-8,14-15H,2-3,5,9H2,1H3/t14-,15-/m0/s1
InChIKeyBLWOEAIZHBGXMR-GJZGRUSLSA-N
XLogP3.08
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 151531204
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S,4S)-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 153366951
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352275
2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
CID 155277212
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-[(3S,4R)-3-fluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 155250730
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 155277258
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 153366895) is [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is Cc1nnc(N2CC[C@@H](C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C(F)(F)C2)o1.
What is the InChIKey of [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is BLWOEAIZHBGXMR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c1-10-24-25-17(29-10)26-5-3-14(18(21,22)9-26)16(28)27-15(2-4-23-27)11-6-12(19)8-13(20)7-11/h4,6-8,14-15H,2-3,5,9H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 411.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 153366895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).