(9S)-3-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 121358135

IUPAC(9S)-3-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
SMILESCc1cc(C(=O)NCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C19H19F3N6O2/c1-11-8-13(17(29)24-10-19(20,21)22)25-16-15(11)27-7-5-12(9-27)28(16)18(30)26-14-4-2-3-6-23-14/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,24,29)(H,23,26,30)/t12-/m0/s1
InChIKeyXPGLWGYRGXHSSW-LBPRGKRZSA-N
MW420.40 g/mol
LogP2.71
Rot. Bonds3

About (9S)-3-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)-3-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 121358135) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is (9S)-3-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)-3-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 CID121358135
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name(9S)-3-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
SMILESCc1cc(C(=O)NCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1
InChIInChI=1S/C19H19F3N6O2/c1-11-8-13(17(29)24-10-19(20,21)22)25-16-15(11)27-7-5-12(9-27)28(16)18(30)26-14-4-2-3-6-23-14/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,24,29)(H,23,26,30)/t12-/m0/s1
InChIKeyXPGLWGYRGXHSSW-LBPRGKRZSA-N
XLogP2.71
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-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)-3-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)-3-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 121358135) is (9S)-3-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)-3-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)-3-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 Cc1cc(C(=O)NCC(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1ccccn1.
What is the InChIKey of (9S)-3-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 XPGLWGYRGXHSSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-11-8-13(17(29)24-10-19(20,21)22)25-16-15(11)27-7-5-12(9-27)28(16)18(30)26-14-4-2-3-6-23-14/h2-4,6,8,12H,5,7,9-10H2,1H3,(H,24,29)(H,23,26,30)/t12-/m0/s1.
What are the key properties of (9S)-3-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)-3-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 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-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 121358135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).