N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide

C22H19F3N4O2 — CID 24948073

IUPACN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(F)c3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C22H19F3N4O2/c1-22(2)19-15(11-29(22)18(30)10-14-16(24)7-4-8-17(14)25)20(28-27-19)26-21(31)12-5-3-6-13(23)9-12/h3-9H,10-11H2,1-2H3,(H2,26,27,28,31)
InChIKeyLLFIJWWPANXORB-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.90
Rot. Bonds4

About N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide (PubChem CID 24948073) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
PubChem CID24948073
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(F)c3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C22H19F3N4O2/c1-22(2)19-15(11-29(22)18(30)10-14-16(24)7-4-8-17(14)25)20(28-27-19)26-21(31)12-5-3-6-13(23)9-12/h3-9H,10-11H2,1-2H3,(H2,26,27,28,31)
InChIKeyLLFIJWWPANXORB-UHFFFAOYSA-N
XLogP3.90
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]furan-2-carboxamide
CID 24948259
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
CID 24948260
N-[6,6-dimethyl-5-(4-methylpiperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
CID 10408632
N-[5-[2-(2,3-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24946777
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 10249866
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 46228562
N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 10093469
[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015604
N-[(1S)-2-amino-1-phenylethyl]-3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015616
1-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 24948455

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide (CID 24948073) is N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide is CC1(C)c2[nH]nc(NC(=O)c3cccc(F)c3)c2CN1C(=O)Cc1c(F)cccc1F.
What is the InChIKey of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide?
The InChIKey is LLFIJWWPANXORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-22(2)19-15(11-29(22)18(30)10-14-16(24)7-4-8-17(14)25)20(28-27-19)26-21(31)12-5-3-6-13(23)9-12/h3-9H,10-11H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide?
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide has a molecular weight of 428.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide is sourced from PubChem (CID 24948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).