N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C23H21F3N6O2 — CID 118124781

IUPACN-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)ncn1
InChIInChI=1S/C23H21F3N6O2/c1-34-20-12-19(27-13-28-20)30-22(33)32-16-7-9-31(10-8-16)18-6-5-17(29-21(18)32)14-3-2-4-15(11-14)23(24,25)26/h2-6,11-13,16H,7-10H2,1H3,(H,27,28,30,33)
InChIKeyFDMXVLRAWULFTL-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.59
Rot. Bonds3

About N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118124781) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118124781
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC NameN-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)ncn1
InChIInChI=1S/C23H21F3N6O2/c1-34-20-12-19(27-13-28-20)30-22(33)32-16-7-9-31(10-8-16)18-6-5-17(29-21(18)32)14-3-2-4-15(11-14)23(24,25)26/h2-6,11-13,16H,7-10H2,1H3,(H,27,28,30,33)
InChIKeyFDMXVLRAWULFTL-UHFFFAOYSA-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

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Related Compounds

(6R)-N-(6-methoxypyrimidin-4-yl)-10-[3-(trifluoromethyl)phenyl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974231
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974490
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
(9S)-N-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107016
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106989
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968995
(9S)-N-[6-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974529
(9S)-N-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969005
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355
5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 142729867

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118124781) is N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC2CC3)ncn1.
What is the InChIKey of N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FDMXVLRAWULFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-34-20-12-19(27-13-28-20)30-22(33)32-16-7-9-31(10-8-16)18-6-5-17(29-21(18)32)14-3-2-4-15(11-14)23(24,25)26/h2-6,11-13,16H,7-10H2,1H3,(H,27,28,30,33).
What are the key properties of N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]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 N-(6-methoxypyrimidin-4-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118124781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).