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

C21H21F3N6O2 — CID 121352300

IUPAC(9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC=C(C)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1
InChIInChI=1S/C21H21F3N6O2/c1-12(2)13-3-6-17(25-9-13)28-20(32)30-14-7-8-29(10-14)16-5-4-15(27-18(16)30)19(31)26-11-21(22,23)24/h3-6,9,14H,1,7-8,10-11H2,2H3,(H,26,31)(H,25,28,32)/t14-/m0/s1
InChIKeyVOTKHYFJBUZVSH-AWEZNQCLSA-N
MW446.43 g/mol
LogP3.43
Rot. Bonds4

About (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 121352300) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 CID121352300
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESC=C(C)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1
InChIInChI=1S/C21H21F3N6O2/c1-12(2)13-3-6-17(25-9-13)28-20(32)30-14-7-8-29(10-14)16-5-4-15(27-18(16)30)19(31)26-11-21(22,23)24/h3-6,9,14H,1,7-8,10-11H2,2H3,(H,26,31)(H,25,28,32)/t14-/m0/s1
InChIKeyVOTKHYFJBUZVSH-AWEZNQCLSA-N
XLogP3.43
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 121352300) is (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 C=C(C)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CC[C@H]2C3)nc1.
What is the InChIKey of (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 VOTKHYFJBUZVSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12(2)13-3-6-17(25-9-13)28-20(32)30-14-7-8-29(10-14)16-5-4-15(27-18(16)30)19(31)26-11-21(22,23)24/h3-6,9,14H,1,7-8,10-11H2,2H3,(H,26,31)(H,25,28,32)/t14-/m0/s1.
What are the key properties of (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 446.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(5-prop-1-en-2-yl-2-pyridinyl)-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 121352300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).