(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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

C19H16Cl2F3N7O2 — CID 156539532

IUPAC(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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
SMILESCN(C)C(=O)c1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C19H16Cl2F3N7O2/c1-18(19(22,23)24)8-30(11-7-25-13-5-12(21)28-31(13)15(11)18)17(33)27-9-4-10(20)14(26-6-9)16(32)29(2)3/h4-7H,8H2,1-3H3,(H,27,33)/t18-/m1/s1
InChIKeySXOQVDWXIKRGPC-GOSISDBHSA-N
MW502.28 g/mol
LogP4.01
Rot. Bonds2

About (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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

(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 (PubChem CID 156539532) has the molecular formula C19H16Cl2F3N7O2 and a molecular weight of 502.28 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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.

Molecular Properties

Compound Name(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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
PubChem CID156539532
Molecular FormulaC19H16Cl2F3N7O2
Molecular Weight502.28 g/mol
Exact Mass501.07
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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
SMILESCN(C)C(=O)c1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl
InChIInChI=1S/C19H16Cl2F3N7O2/c1-18(19(22,23)24)8-30(11-7-25-13-5-12(21)28-31(13)15(11)18)17(33)27-9-4-10(20)14(26-6-9)16(32)29(2)3/h4-7H,8H2,1-3H3,(H,27,33)/t18-/m1/s1
InChIKeySXOQVDWXIKRGPC-GOSISDBHSA-N
XLogP4.01
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 with MolForge

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Related Compounds

1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]urea
CID 129117094
US20240018157, Example 16
CID 156539432
6-chloro-3-(pyrimidin-5-ylamino)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide
CID 165415259
3,4-Dichloro-2-(1-methylpyrazol-4-yl)-1-piperidin-3-ylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 137636417
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
Step 1: ethyl N-benzyl-N-propionylglycinate
CID 156539800
US10329295, Example 149
CID 122515089
US10329295, Example 151
CID 122515113
US10329295, Example 18
CID 122515123
US10329295, Example 7
CID 122515142
US10329295, Example 157
CID 122515143
US10329295, Example 156
CID 122515148

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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?
The IUPAC name of (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 156539532) is (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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.
What is the SMILES notation for (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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?
The canonical SMILES for (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 is CN(C)C(=O)c1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1Cl.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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?
The InChIKey is SXOQVDWXIKRGPC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16Cl2F3N7O2/c1-18(19(22,23)24)8-30(11-7-25-13-5-12(21)28-31(13)15(11)18)17(33)27-9-4-10(20)14(26-6-9)16(32)29(2)3/h4-7H,8H2,1-3H3,(H,27,33)/t18-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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?
(3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 has a molecular weight of 502.28 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-(dimethylcarbamoyl)-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 is sourced from PubChem (CID 156539532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).