(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H19F3N6O — CID 172659195

IUPAC(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H19F3N6O/c1-27-7-6-24-17(27)14-2-3-15-13-8-12(10-29(15)18(14)30)9-28(11-13)19-25-5-4-16(26-19)20(21,22)23/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyTXMWPURSVNZSLZ-QWHCGFSZSA-N
MW416.41 g/mol
LogP2.68
Rot. Bonds2

About (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172659195) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172659195
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H19F3N6O/c1-27-7-6-24-17(27)14-2-3-15-13-8-12(10-29(15)18(14)30)9-28(11-13)19-25-5-4-16(26-19)20(21,22)23/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1
InChIKeyTXMWPURSVNZSLZ-QWHCGFSZSA-N
XLogP2.68
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

7-[1-(2-Fluoro-6-methylcyclohexa-1,5-dien-1-yl)piperidin-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-5-yl]methyl]pyrido[2,3-b]pyrazin-6-one
CID 176552779
(1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 56916957
11-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 76440138
11-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
CID 146077818
(4-Methylpyrimidin-2-yl)-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 154801778
(1R,8S,9S)-8-(3-methylbutyl)-11-{[4-methyl-2-(trifluoromethyl)-5-pyrimidinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one formate
CID 165424033
(3-Methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 166314137
(1R,8R,9S)-8-[(dimethylamino)methyl]-11-[4-(trifluoromethyl)-2-pyrimidinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 168468226
(1R,9S)-11-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-5-(1-methyl-1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421003
(1R,9S)-11-(5-fluoro-2-pyrimidinyl)-5-(1-methyl-1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172421910
(1R,9S)-11-(6-ethyl-5-fluoro-4-pyrimidinyl)-5-(1H-imidazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172426584
(1R,9S)-5-(1-methyl-1H-imidazol-2-yl)-11-[4-(trifluoromethyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 172426872

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172659195) is (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is TXMWPURSVNZSLZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-27-7-6-24-17(27)14-2-3-15-13-8-12(10-29(15)18(14)30)9-28(11-13)19-25-5-4-16(26-19)20(21,22)23/h2-7,12-13H,8-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1-methylimidazol-2-yl)-11-[4-(trifluoromethyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).