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

C21H17F4N5 — CID 170547199

IUPAC5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H17F4N5/c22-14-2-1-3-15(23)18(14)20-27-16-5-4-12(30-8-6-21(24,25)7-9-30)10-13(16)19-17(28-20)11-26-29-19/h1-5,10-11H,6-9H2,(H,26,29)(H,27,28)
InChIKeyIJQQVDPYYUTJHC-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.09
Rot. Bonds2

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

5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547199) has the molecular formula C21H17F4N5 and a molecular weight of 415.39 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547199
Molecular FormulaC21H17F4N5
Molecular Weight415.39 g/mol
Exact Mass415.14
IUPAC Name5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(F)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H17F4N5/c22-14-2-1-3-15(23)18(14)20-27-16-5-4-12(30-8-6-21(24,25)7-9-30)10-13(16)19-17(28-20)11-26-29-19/h1-5,10-11H,6-9H2,(H,26,29)(H,27,28)
InChIKeyIJQQVDPYYUTJHC-UHFFFAOYSA-N
XLogP5.09
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.09
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 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547199) is 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(F)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is IJQQVDPYYUTJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5/c22-14-2-1-3-15(23)18(14)20-27-16-5-4-12(30-8-6-21(24,25)7-9-30)10-13(16)19-17(28-20)11-26-29-19/h1-5,10-11H,6-9H2,(H,26,29)(H,27,28).
What are the key properties of 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 415.39 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).