(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C19H19F3N6O2 — CID 121358144

IUPAC(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H19F3N6O2/c1-26(11-19(20,21)22)17(29)13-5-6-14-16(24-13)28(12-7-9-27(14)10-12)18(30)25-15-4-2-3-8-23-15/h2-6,8,12H,7,9-11H2,1H3,(H,23,25,30)/t12-/m0/s1
InChIKeyBIAHUKCUFIMPOU-LBPRGKRZSA-N
MW420.40 g/mol
LogP2.74
Rot. Bonds3

About (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121358144) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121358144
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCN(CC(F)(F)F)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H19F3N6O2/c1-26(11-19(20,21)22)17(29)13-5-6-14-16(24-13)28(12-7-9-27(14)10-12)18(30)25-15-4-2-3-8-23-15/h2-6,8,12H,7,9-11H2,1H3,(H,23,25,30)/t12-/m0/s1
InChIKeyBIAHUKCUFIMPOU-LBPRGKRZSA-N
XLogP2.74
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121358144) is (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CN(CC(F)(F)F)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is BIAHUKCUFIMPOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-26(11-19(20,21)22)17(29)13-5-6-14-16(24-13)28(12-7-9-27(14)10-12)18(30)25-15-4-2-3-8-23-15/h2-6,8,12H,7,9-11H2,1H3,(H,23,25,30)/t12-/m0/s1.
What are the key properties of (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-methyl-8-N-pyridin-2-yl-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121358144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).