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

C21H19F3N4O — CID 164608911

IUPACN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1Cc1cccc(F)c1F
InChIInChI=1S/C21H19F3N4O/c1-21(2)18-15(11-28(21)10-13-4-3-5-16(23)17(13)24)19(27-26-18)25-20(29)12-6-8-14(22)9-7-12/h3-9H,10-11H2,1-2H3,(H2,25,26,27,29)
InChIKeySIZHRUNHCQCCRZ-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.33
Rot. Bonds4

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

N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide (PubChem CID 164608911) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
PubChem CID164608911
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1Cc1cccc(F)c1F
InChIInChI=1S/C21H19F3N4O/c1-21(2)18-15(11-28(21)10-13-4-3-5-16(23)17(13)24)19(27-26-18)25-20(29)12-6-8-14(22)9-7-12/h3-9H,10-11H2,1-2H3,(H2,25,26,27,29)
InChIKeySIZHRUNHCQCCRZ-UHFFFAOYSA-N
XLogP4.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide (CID 164608911) is N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide is CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1Cc1cccc(F)c1F.
What is the InChIKey of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
The InChIKey is SIZHRUNHCQCCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-21(2)18-15(11-28(21)10-13-4-3-5-16(23)17(13)24)19(27-26-18)25-20(29)12-6-8-14(22)9-7-12/h3-9H,10-11H2,1-2H3,(H2,25,26,27,29).
What are the key properties of N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide?
N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide has a molecular weight of 400.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-difluorophenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 164608911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).