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

C22H19F5N6 — CID 171630132

IUPAC5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCNC(C(F)(F)F)C3)cc1-2
InChIInChI=1S/C22H19F5N6/c1-11-19-20(32-31-11)13-9-12(33-8-7-28-17(10-33)22(25,26)27)5-6-16(13)29-21(30-19)18-14(23)3-2-4-15(18)24/h2-6,9,17,28H,7-8,10H2,1H3,(H,29,30)(H,31,32)
InChIKeyJUYLJUVMBODEEP-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.51
Rot. Bonds2

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

5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 171630132) has the molecular formula C22H19F5N6 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID171630132
Molecular FormulaC22H19F5N6
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCNC(C(F)(F)F)C3)cc1-2
InChIInChI=1S/C22H19F5N6/c1-11-19-20(32-31-11)13-9-12(33-8-7-28-17(10-33)22(25,26)27)5-6-16(13)29-21(30-19)18-14(23)3-2-4-15(18)24/h2-6,9,17,28H,7-8,10H2,1H3,(H,29,30)(H,31,32)
InChIKeyJUYLJUVMBODEEP-UHFFFAOYSA-N
XLogP4.51
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 171630132) is 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCNC(C(F)(F)F)C3)cc1-2.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is JUYLJUVMBODEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N6/c1-11-19-20(32-31-11)13-9-12(33-8-7-28-17(10-33)22(25,26)27)5-6-16(13)29-21(30-19)18-14(23)3-2-4-15(18)24/h2-6,9,17,28H,7-8,10H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 462.43 g/mol, XLogP of 4.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 171630132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).