(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

C22H19F3N6O2 — CID 118974231

IUPAC(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
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]32)ncn1
InChIInChI=1S/C22H19F3N6O2/c1-33-18-11-17(26-12-27-18)29-21(32)31-19-6-3-9-30(19)16-8-7-15(28-20(16)31)13-4-2-5-14(10-13)22(23,24)25/h2,4-5,7-8,10-12,19H,3,6,9H2,1H3,(H,26,27,29,32)/t19-/m1/s1
InChIKeyWNRXDVQYGOLPIL-LJQANCHMSA-N
MW456.43 g/mol
LogP4.54
Rot. Bonds3

About (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

(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 (PubChem CID 118974231) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118974231
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name(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
SMILESCOc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]32)ncn1
InChIInChI=1S/C22H19F3N6O2/c1-33-18-11-17(26-12-27-18)29-21(32)31-19-6-3-9-30(19)16-8-7-15(28-20(16)31)13-4-2-5-14(10-13)22(23,24)25/h2,4-5,7-8,10-12,19H,3,6,9H2,1H3,(H,26,27,29,32)/t19-/m1/s1
InChIKeyWNRXDVQYGOLPIL-LJQANCHMSA-N
XLogP4.54
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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-[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
N-(4,6-dimethyl-2-pyridinyl)-10-[3-(trifluoromethyl)phenyl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130436991
(9S)-4-chloro-N-[6-(2,3-dihydroxypropoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 137479435
(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-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968983
(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
(6R)-N-pyridin-2-yl-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974556
(3R)-N-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 163719488
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CCC[C@H]32)ncn1.
What is the InChIKey of (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?
The InChIKey is WNRXDVQYGOLPIL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-33-18-11-17(26-12-27-18)29-21(32)31-19-6-3-9-30(19)16-8-7-15(28-20(16)31)13-4-2-5-14(10-13)22(23,24)25/h2,4-5,7-8,10-12,19H,3,6,9H2,1H3,(H,26,27,29,32)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).