(3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C18H16F5N7O — CID 156539298

IUPAC(3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCCc1cc2ncc3c(n2n1)[C@](C)(C(F)(F)F)CN3C(=O)Nc1cnnc(C(F)F)c1
InChIInChI=1S/C18H16F5N7O/c1-3-9-5-13-24-7-12-14(30(13)28-9)17(2,18(21,22)23)8-29(12)16(31)26-10-4-11(15(19)20)27-25-6-10/h4-7,15H,3,8H2,1-2H3,(H,26,27,31)/t17-/m1/s1
InChIKeyMTNGVYTTYWDZMO-QGZVFWFLSA-N
MW441.36 g/mol
LogP3.89
Rot. Bonds3

About (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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 156539298) has the molecular formula C18H16F5N7O and a molecular weight of 441.36 g/mol. Its IUPAC name is (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539298
Molecular FormulaC18H16F5N7O
Molecular Weight441.36 g/mol
Exact Mass441.13
IUPAC Name(3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCCc1cc2ncc3c(n2n1)[C@](C)(C(F)(F)F)CN3C(=O)Nc1cnnc(C(F)F)c1
InChIInChI=1S/C18H16F5N7O/c1-3-9-5-13-24-7-12-14(30(13)28-9)17(2,18(21,22)23)8-29(12)16(31)26-10-4-11(15(19)20)27-25-6-10/h4-7,15H,3,8H2,1-2H3,(H,26,27,31)/t17-/m1/s1
InChIKeyMTNGVYTTYWDZMO-QGZVFWFLSA-N
XLogP3.89
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539298) is (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CCc1cc2ncc3c(n2n1)[C@](C)(C(F)(F)F)CN3C(=O)Nc1cnnc(C(F)F)c1.
What is the InChIKey of (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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 MTNGVYTTYWDZMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F5N7O/c1-3-9-5-13-24-7-12-14(30(13)28-9)17(2,18(21,22)23)8-29(12)16(31)26-10-4-11(15(19)20)27-25-6-10/h4-7,15H,3,8H2,1-2H3,(H,26,27,31)/t17-/m1/s1.
What are the key properties of (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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 441.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-(difluoromethyl)pyridazin-4-yl]-11-ethyl-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 156539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).