11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H12ClF6N9O — CID 170661443

IUPAC11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3ccnn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C19H12ClF6N9O/c1-17(19(24,25)26)8-33(11-7-27-13-5-12(20)31-35(13)14(11)17)16(36)30-9-4-10(18(21,22)23)15(28-6-9)34-3-2-29-32-34/h2-7H,8H2,1H3,(H,30,36)
InChIKeyVSHVCGQTAOEXAW-UHFFFAOYSA-N
MW531.81 g/mol
LogP4.25
Rot. Bonds2

About 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170661443) has the molecular formula C19H12ClF6N9O and a molecular weight of 531.81 g/mol. Its IUPAC name is 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID170661443
Molecular FormulaC19H12ClF6N9O
Molecular Weight531.81 g/mol
Exact Mass531.08
IUPAC Name11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3ccnn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C19H12ClF6N9O/c1-17(19(24,25)26)8-33(11-7-27-13-5-12(20)31-35(13)14(11)17)16(36)30-9-4-10(18(21,22)23)15(28-6-9)34-3-2-29-32-34/h2-7H,8H2,1H3,(H,30,36)
InChIKeyVSHVCGQTAOEXAW-UHFFFAOYSA-N
XLogP4.25
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Related Compounds

(3R)-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539659
11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170661530
(3R)-11-chloro-N-[6-(difluoromethyl)pyridazin-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539474
(3R)-11-chloro-N-[5-chloro-6-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539418
(3R)-11-chloro-N-[5-chloro-6-(4-cyanopyrazol-1-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539447
(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156540124
(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539654
11-chloro-N-[2-(difluoromethyl)-6-fluoro-4-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539762
(3R)-11-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539576
(3R)-11-chloro-N-[5-chloro-6-(prop-2-ynoxycarbamoyl)-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 172561612
(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539936
(3R)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539882

Frequently Asked Questions

What is the IUPAC name of 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170661443) is 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C(F)(F)F)CN(C(=O)Nc2cnc(-n3ccnn3)c(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is VSHVCGQTAOEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N9O/c1-17(19(24,25)26)8-33(11-7-27-13-5-12(20)31-35(13)14(11)17)16(36)30-9-4-10(18(21,22)23)15(28-6-9)34-3-2-29-32-34/h2-7H,8H2,1H3,(H,30,36).
What are the key properties of 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 531.81 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3-methyl-N-[6-(triazol-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 170661443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).