(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

C20H16ClF3N8O — CID 164600113

IUPAC(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
SMILESCC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H16ClF3N8O/c1-19(2)7-11(12-9-25-15-6-14(21)30-31(15)16(12)19)18(33)29-10-5-13(20(22,23)24)17(26-8-10)32-27-3-4-28-32/h3-6,8-9,11H,7H2,1-2H3,(H,29,33)/t11-/m1/s1
InChIKeyUBOOKTXBCMIHNE-LLVKDONJSA-N
MW476.85 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 164600113) has the molecular formula C20H16ClF3N8O and a molecular weight of 476.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164600113
Molecular FormulaC20H16ClF3N8O
Molecular Weight476.85 g/mol
Exact Mass476.11
IUPAC Name(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
SMILESCC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H16ClF3N8O/c1-19(2)7-11(12-9-25-15-6-14(21)30-31(15)16(12)19)18(33)29-10-5-13(20(22,23)24)17(26-8-10)32-27-3-4-28-32/h3-6,8-9,11H,7H2,1-2H3,(H,29,33)/t11-/m1/s1
InChIKeyUBOOKTXBCMIHNE-LLVKDONJSA-N
XLogP3.78
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
methyl 5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 164600412
(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
(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
(3S,5R)-11-chloro-N-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600221
(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600331
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
CID 171466324
(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
(5R)-11-chloro-N-(5-chloro-6-cyclopropyloxy-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164599989
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
[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino] 3-(trifluoromethyl)pyridine-2-carboxylate
CID 174232124
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (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?
The InChIKey is UBOOKTXBCMIHNE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16ClF3N8O/c1-19(2)7-11(12-9-25-15-6-14(21)30-31(15)16(12)19)18(33)29-10-5-13(20(22,23)24)17(26-8-10)32-27-3-4-28-32/h3-6,8-9,11H,7H2,1-2H3,(H,29,33)/t11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.85 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164600113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).