9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

C21H16F5N5 — CID 170547267

IUPAC9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(N4CCC(F)(F)CC4)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C21H16F5N5/c22-11-7-14(23)18(15(24)8-11)20-28-16-2-1-12(31-5-3-21(25,26)4-6-31)9-13(16)19-17(29-20)10-27-30-19/h1-2,7-10H,3-6H2,(H,27,30)(H,28,29)
InChIKeyNEOLICULKCDQOZ-UHFFFAOYSA-N
MW433.38 g/mol
LogP5.23
Rot. Bonds2

About 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine

9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547267) has the molecular formula C21H16F5N5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547267
Molecular FormulaC21H16F5N5
Molecular Weight433.38 g/mol
Exact Mass433.13
IUPAC Name9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cc(F)c(C2=Nc3ccc(N4CCC(F)(F)CC4)cc3-c3[nH]ncc3N2)c(F)c1
InChIInChI=1S/C21H16F5N5/c22-11-7-14(23)18(15(24)8-11)20-28-16-2-1-12(31-5-3-21(25,26)4-6-31)9-13(16)19-17(29-20)10-27-30-19/h1-2,7-10H,3-6H2,(H,27,30)(H,28,29)
InChIKeyNEOLICULKCDQOZ-UHFFFAOYSA-N
XLogP5.23
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812412
N-(1-(4-fluorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 9858433
N-(1-(3,4-difluorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 9967878
1-(4-fluorophenyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
CID 2812426
N-(1-benzylpiperidin-3-yl)-6-fluoro-1H-indazol-5-amine
CID 49797897
N-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 59799781
N-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 59799789
4-[3-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]-N-[2-(Piperazin-1-Yl)ethyl]-2-(Trifluoromethyl)aniline
CID 9910718
7-[4-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1H-indazole
CID 168271305
1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenyl-3-piperidinamine
CID 45233001
1-(2-fluorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 3526400
1-(2,3-dimethylphenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 4004310

Frequently Asked Questions

What is the IUPAC name of 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547267) is 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cc(F)c(C2=Nc3ccc(N4CCC(F)(F)CC4)cc3-c3[nH]ncc3N2)c(F)c1.
What is the InChIKey of 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is NEOLICULKCDQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5/c22-11-7-14(23)18(15(24)8-11)20-28-16-2-1-12(31-5-3-21(25,26)4-6-31)9-13(16)19-17(29-20)10-27-30-19/h1-2,7-10H,3-6H2,(H,27,30)(H,28,29).
What are the key properties of 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 433.38 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).