(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C23H21F3N6O2 — CID 118968990

IUPAC(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C23H21F3N6O2/c1-34-20-11-19(27-13-28-20)30-22(33)32-16-6-3-9-31(12-16)18-8-7-17(29-21(18)32)14-4-2-5-15(10-14)23(24,25)26/h2,4-5,7-8,10-11,13,16H,3,6,9,12H2,1H3,(H,27,28,30,33)/t16-/m0/s1
InChIKeyWWNSBKRBMCGBOL-INIZCTEOSA-N
MW470.46 g/mol
LogP4.59
Rot. Bonds3

About (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118968990) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118968990
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C23H21F3N6O2/c1-34-20-11-19(27-13-28-20)30-22(33)32-16-6-3-9-31(12-16)18-8-7-17(29-21(18)32)14-4-2-5-15(10-14)23(24,25)26/h2,4-5,7-8,10-11,13,16H,3,6,9,12H2,1H3,(H,27,28,30,33)/t16-/m0/s1
InChIKeyWWNSBKRBMCGBOL-INIZCTEOSA-N
XLogP4.59
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118968990) is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WWNSBKRBMCGBOL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-34-20-11-19(27-13-28-20)30-22(33)32-16-6-3-9-31(12-16)18-8-7-17(29-21(18)32)14-4-2-5-15(10-14)23(24,25)26/h2,4-5,7-8,10-11,13,16H,3,6,9,12H2,1H3,(H,27,28,30,33)/t16-/m0/s1.
What are the key properties of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).