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

C21H17ClF3N5 — CID 170547235

IUPAC5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H17ClF3N5/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)
InChIKeyMBMGBSFZMLHJCR-UHFFFAOYSA-N
MW431.85 g/mol
LogP5.61
Rot. Bonds2

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

5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (PubChem CID 170547235) has the molecular formula C21H17ClF3N5 and a molecular weight of 431.85 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
PubChem CID170547235
Molecular FormulaC21H17ClF3N5
Molecular Weight431.85 g/mol
Exact Mass431.11
IUPAC Name5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
SMILESFc1cccc(Cl)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C21H17ClF3N5/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)
InChIKeyMBMGBSFZMLHJCR-UHFFFAOYSA-N
XLogP5.61
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.85
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepin-7-amine
CID 136002661
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 10155350
N-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-1H-indazol-5-amine
CID 21098467
1-(4-chloro-2-fluorophenyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 24865743
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 57999591
5-[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-1,4-dihydropyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 68468301
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]piperazine
CID 91120132
9-Chloro-5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043204
5-[2-(Trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043206
9-Chloro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043208
5-(2-Chloro-6-fluorophenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043224
5-(2-Chloro-6-fluorophenyl)-9-(trifluoromethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043228

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine (CID 170547235) is 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is Fc1cccc(Cl)c1C1=Nc2ccc(N3CCC(F)(F)CC3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
The InChIKey is MBMGBSFZMLHJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5/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-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine?
5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine has a molecular weight of 431.85 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine is sourced from PubChem (CID 170547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).