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

C19H17F3N6O — CID 172657184

IUPAC(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)15-6-16(26-10-25-15)27-7-11-5-12(9-27)14-2-1-13(17-23-3-4-24-17)18(29)28(14)8-11/h1-4,6,10-12H,5,7-9H2,(H,23,24)/t11-,12+/m0/s1
InChIKeyILKJBSRODFTQSL-NWDGAFQWSA-N
MW402.38 g/mol
LogP2.67
Rot. Bonds2

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

(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172657184) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172657184
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C19H17F3N6O/c20-19(21,22)15-6-16(26-10-25-15)27-7-11-5-12(9-27)14-2-1-13(17-23-3-4-24-17)18(29)28(14)8-11/h1-4,6,10-12H,5,7-9H2,(H,23,24)/t11-,12+/m0/s1
InChIKeyILKJBSRODFTQSL-NWDGAFQWSA-N
XLogP2.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172657184) is (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ncc[nH]2)ccc2n1C[C@H]1C[C@@H]2CN(c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ILKJBSRODFTQSL-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H17F3N6O/c20-19(21,22)15-6-16(26-10-25-15)27-7-11-5-12(9-27)14-2-1-13(17-23-3-4-24-17)18(29)28(14)8-11/h1-4,6,10-12H,5,7-9H2,(H,23,24)/t11-,12+/m0/s1.
What are the key properties of (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 402.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(1H-imidazol-2-yl)-11-[6-(trifluoromethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172657184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).