[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

C17H16F3N5OS — CID 153367028

IUPAC[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C([C@@H]1CCN(c2nncs2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F3N5OS/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15+/m1/s1
InChIKeyDSGPYRNFEZAJTK-ILXRZTDVSA-N
MW395.41 g/mol
LogP2.94
Rot. Bonds3

About [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (PubChem CID 153367028) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
PubChem CID153367028
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
SMILESO=C([C@@H]1CCN(c2nncs2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H16F3N5OS/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15+/m1/s1
InChIKeyDSGPYRNFEZAJTK-ILXRZTDVSA-N
XLogP2.94
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
[(3R,4S)-3-fluoro-1-(1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 153366851
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151970083
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166747316
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(2,3,5-trifluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-N,N-dimethylpyrimidine-4-carboxamide
CID 151476644
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 159933537
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 156785737

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone (CID 153367028) is [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is O=C([C@@H]1CCN(c2nncs2)C[C@@H]1F)N1N=CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
The InChIKey is DSGPYRNFEZAJTK-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c18-11-5-10(6-12(19)7-11)15-1-3-22-25(15)16(26)13-2-4-24(8-14(13)20)17-23-21-9-27-17/h3,5-7,9,13-15H,1-2,4,8H2/t13-,14+,15+/m1/s1.
What are the key properties of [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone?
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone has a molecular weight of 395.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(3R,4S)-3-fluoro-1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 153367028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).