(3R)-11-chloro-N-[6-(dimethylamino)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

C17H16ClF3N8O — CID 156539606

IUPAC(3R)-11-chloro-N-[6-(dimethylamino)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
SMILESCN(C)c1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cnn1
InChIInChI=1S/C17H16ClF3N8O/c1-16(17(19,20)21)8-28(10-7-22-12-5-11(18)26-29(12)14(10)16)15(30)24-9-4-13(27(2)3)25-23-6-9/h4-7H,8H2,1-3H3,(H,24,25,30)/t16-/m1/s1
InChIKeyLZXVICWBIHYUKF-MRXNPFEDSA-N
MW440.82 g/mol
LogP3.11
Rot. Bonds2

About (3R)-11-chloro-N-[6-(dimethylamino)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

(3R)-11-chloro-N-[6-(dimethylamino)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 (PubChem CID 156539606) has the molecular formula C17H16ClF3N8O and a molecular weight of 440.82 g/mol. Its IUPAC name is (3R)-11-chloro-N-[6-(dimethylamino)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.

Molecular Properties

Compound Name(3R)-11-chloro-N-[6-(dimethylamino)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
PubChem CID156539606
Molecular FormulaC17H16ClF3N8O
Molecular Weight440.82 g/mol
Exact Mass440.11
IUPAC Name(3R)-11-chloro-N-[6-(dimethylamino)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
SMILESCN(C)c1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cnn1
InChIInChI=1S/C17H16ClF3N8O/c1-16(17(19,20)21)8-28(10-7-22-12-5-11(18)26-29(12)14(10)16)15(30)24-9-4-13(27(2)3)25-23-6-9/h4-7H,8H2,1-3H3,(H,24,25,30)/t16-/m1/s1
InChIKeyLZXVICWBIHYUKF-MRXNPFEDSA-N
XLogP3.11
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[6-(dimethylamino)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?
The IUPAC name of (3R)-11-chloro-N-[6-(dimethylamino)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 156539606) is (3R)-11-chloro-N-[6-(dimethylamino)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.
What is the SMILES notation for (3R)-11-chloro-N-[6-(dimethylamino)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?
The canonical SMILES for (3R)-11-chloro-N-[6-(dimethylamino)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 is CN(C)c1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cnn1.
What is the InChIKey of (3R)-11-chloro-N-[6-(dimethylamino)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?
The InChIKey is LZXVICWBIHYUKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClF3N8O/c1-16(17(19,20)21)8-28(10-7-22-12-5-11(18)26-29(12)14(10)16)15(30)24-9-4-13(27(2)3)25-23-6-9/h4-7H,8H2,1-3H3,(H,24,25,30)/t16-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[6-(dimethylamino)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?
(3R)-11-chloro-N-[6-(dimethylamino)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 has a molecular weight of 440.82 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[6-(dimethylamino)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 is sourced from PubChem (CID 156539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).