4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

C13H14F2N4O — CID 168891317

IUPAC4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)CC(C(N)=O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H14F2N4O/c1-13(2)3-6(11(16)20)7-4-17-19-5-8(10(14)15)18-12(19)9(7)13/h4-6,10H,3H2,1-2H3,(H2,16,20)
InChIKeyDXBALTHZTVUZJF-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.92
Rot. Bonds2

About 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (PubChem CID 168891317) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
PubChem CID168891317
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)CC(C(N)=O)c2cnn3cc(C(F)F)nc3c21
InChIInChI=1S/C13H14F2N4O/c1-13(2)3-6(11(16)20)7-4-17-19-5-8(10(14)15)18-12(19)9(7)13/h4-6,10H,3H2,1-2H3,(H2,16,20)
InChIKeyDXBALTHZTVUZJF-UHFFFAOYSA-N
XLogP1.92
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US20240043427, Example 15
CID 171362438
N-[(1S)-1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylprop-2-enyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 157030462
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-cyclobutylethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 157030508
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 157031107
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide
CID 157031785
2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide
CID 164525035
2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate
CID 164525040
4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
CID 164599948
4-(Difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
CID 164600005
(10R)-4-(difluoromethyl)-12,12-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
CID 164600064
(10S)-4-(difluoromethyl)-10,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene
CID 164600080
3-Methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600288

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The IUPAC name of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (CID 168891317) is 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is CC1(C)CC(C(N)=O)c2cnn3cc(C(F)F)nc3c21.
What is the InChIKey of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The InChIKey is DXBALTHZTVUZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c1-13(2)3-6(11(16)20)7-4-17-19-5-8(10(14)15)18-12(19)9(7)13/h4-6,10H,3H2,1-2H3,(H2,16,20).
What are the key properties of 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide has a molecular weight of 280.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-12,12-dimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is sourced from PubChem (CID 168891317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).