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

C20H18F2N4O2S — CID 24948260

IUPACN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C20H18F2N4O2S/c1-20(2)17-12(18(25-24-17)23-19(28)15-7-4-8-29-15)10-26(20)16(27)9-11-13(21)5-3-6-14(11)22/h3-8H,9-10H2,1-2H3,(H2,23,24,25,28)
InChIKeyUARKXMMMUDSPAC-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.82
Rot. Bonds4

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

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 24948260) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 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]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID24948260
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC NameN-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C20H18F2N4O2S/c1-20(2)17-12(18(25-24-17)23-19(28)15-7-4-8-29-15)10-26(20)16(27)9-11-13(21)5-3-6-14(11)22/h3-8H,9-10H2,1-2H3,(H2,23,24,25,28)
InChIKeyUARKXMMMUDSPAC-UHFFFAOYSA-N
XLogP3.82
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]thiophene-2-carboxamide?
The IUPAC name of N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide (CID 24948260) is N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide.
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]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide is CC1(C)c2[nH]nc(NC(=O)c3cccs3)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]thiophene-2-carboxamide?
The InChIKey is UARKXMMMUDSPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-20(2)17-12(18(25-24-17)23-19(28)15-7-4-8-29-15)10-26(20)16(27)9-11-13(21)5-3-6-14(11)22/h3-8H,9-10H2,1-2H3,(H2,23,24,25,28).
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]thiophene-2-carboxamide?
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]thiophene-2-carboxamide is sourced from PubChem (CID 24948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).