4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

C21H19F3N8O — CID 168891293

IUPAC4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N8O/c1-11-10-31-18(29-11)16-14(9-28-31)13(7-20(16,2)3)19(33)30-12-6-15(21(22,23)24)17(25-8-12)32-26-4-5-27-32/h4-6,8-10,13H,7H2,1-3H3,(H,30,33)
InChIKeyZGASQBULUUQDQG-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.44
Rot. Bonds3

About 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (PubChem CID 168891293) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
PubChem CID168891293
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N8O/c1-11-10-31-18(29-11)16-14(9-28-31)13(7-20(16,2)3)19(33)30-12-6-15(21(22,23)24)17(25-8-12)32-26-4-5-27-32/h4-6,8-10,13H,7H2,1-3H3,(H,30,33)
InChIKeyZGASQBULUUQDQG-UHFFFAOYSA-N
XLogP3.44
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide with MolForge

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Related Compounds

4-amino-5,5-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide
CID 164600130
(5R)-11-chloro-3,3-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600113
methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
CID 164600345
ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
CID 164600284
1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772553
(3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170741434
3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 174175928
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-10-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600465
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164599997
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600306
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600026
(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600367

Frequently Asked Questions

What is the IUPAC name of 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The IUPAC name of 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (CID 168891293) is 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.
What is the SMILES notation for 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The canonical SMILES for 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is Cc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(C(F)(F)F)c1.
What is the InChIKey of 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The InChIKey is ZGASQBULUUQDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O/c1-11-10-31-18(29-11)16-14(9-28-31)13(7-20(16,2)3)19(33)30-12-6-15(21(22,23)24)17(25-8-12)32-26-4-5-27-32/h4-6,8-10,13H,7H2,1-3H3,(H,30,33).
What are the key properties of 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is sourced from PubChem (CID 168891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).