N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide

C24H17F2N5O — CID 170547243

IUPACN-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)c1
InChIInChI=1S/C24H17F2N5O/c1-13(32)28-16-5-2-4-14(10-16)15-8-9-17-20(11-15)29-24(30-21-12-27-31-23(17)21)22-18(25)6-3-7-19(22)26/h2-12H,1H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyZUNIMUDIAISBPK-UHFFFAOYSA-N
MW429.43 g/mol
LogP5.48
Rot. Bonds3

About N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide

N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide (PubChem CID 170547243) has the molecular formula C24H17F2N5O and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
PubChem CID170547243
Molecular FormulaC24H17F2N5O
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC NameN-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc3c(c2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)c1
InChIInChI=1S/C24H17F2N5O/c1-13(32)28-16-5-2-4-14(10-16)15-8-9-17-20(11-15)29-24(30-21-12-27-31-23(17)21)22-18(25)6-3-7-19(22)26/h2-12H,1H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyZUNIMUDIAISBPK-UHFFFAOYSA-N
XLogP5.48
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-dichlorophenyl)-8-(3-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547203
methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
CID 163404771
8-(2,6-difluorophenyl)-3,4,7,9,12,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,11-pentaene
CID 166043233
5-(2,6-difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
5-(2-chloro-6-fluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043229
N-[3-(1H-indazol-5-yl)phenyl]acetamide
CID 56712448
5-(2-chloro-6-fluorophenyl)-9-(trifluoromethoxy)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547173
5-(2,6-dichlorophenyl)-9-fluoro-8-pyridazin-4-yl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547193
N-[3-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]acetamide
CID 71003917
4-(3-acetamidophenyl)benzoate
CID 86306420
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
4-(3-acetamidophenyl)-3-fluorobenzoic acid
CID 53227028

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide (CID 170547243) is N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc3c(c2)N=C(c2c(F)cccc2F)Nc2cn[nH]c2-3)c1.
What is the InChIKey of N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide?
The InChIKey is ZUNIMUDIAISBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O/c1-13(32)28-16-5-2-4-14(10-16)15-8-9-17-20(11-15)29-24(30-21-12-27-31-23(17)21)22-18(25)6-3-7-19(22)26/h2-12H,1H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide?
N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide has a molecular weight of 429.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]phenyl]acetamide is sourced from PubChem (CID 170547243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).