(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C24H21F6N7O2 — CID 167053130

IUPAC(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@H]1CC(F)(F)F
InChIInChI=1S/C24H21F6N7O2/c1-36-16(9-23(25,26)27)21(38)37-8-2-3-15-19(37)20(36)35-22(34-15)33-11-13-4-7-18(32-10-13)39-14-5-6-17(31-12-14)24(28,29)30/h4-7,10,12,16H,2-3,8-9,11H2,1H3,(H,33,34,35)/t16-/m1/s1
InChIKeyAGKFNGYPAMZQQS-MRXNPFEDSA-N
MW553.47 g/mol
LogP4.74
Rot. Bonds6

About (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 167053130) has the molecular formula C24H21F6N7O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID167053130
Molecular FormulaC24H21F6N7O2
Molecular Weight553.47 g/mol
Exact Mass553.17
IUPAC Name(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESCN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@H]1CC(F)(F)F
InChIInChI=1S/C24H21F6N7O2/c1-36-16(9-23(25,26)27)21(38)37-8-2-3-15-19(37)20(36)35-22(34-15)33-11-13-4-7-18(32-10-13)39-14-5-6-17(31-12-14)24(28,29)30/h4-7,10,12,16H,2-3,8-9,11H2,1H3,(H,33,34,35)/t16-/m1/s1
InChIKeyAGKFNGYPAMZQQS-MRXNPFEDSA-N
XLogP4.74
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Related Compounds

(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one
CID 167053039
7-[[6-(2-cyclopropylpyrimidin-5-yl)oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053343
7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170201087
(3R)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 163272449
(3R)-4-methyl-N-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-7-amine
CID 167053045
(3S)-3-methyl-4-(trideuteriomethyl)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170529366
(14S)-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-1,6,8,10-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-15-one
CID 167053003
4-(methylamino)-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]oxy-3-pyridinyl]methylamino]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carbaldehyde
CID 170202659
(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053281
7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053217
(3S)-7-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167052915
(3S)-3,4-dimethyl-7-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-11,1'-cyclopropane]-2-one
CID 167053215

Frequently Asked Questions

What is the IUPAC name of (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 167053130) is (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is CN1c2nc(NCc3ccc(Oc4ccc(C(F)(F)F)nc4)nc3)nc3c2N(CCC3)C(=O)[C@H]1CC(F)(F)F.
What is the InChIKey of (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is AGKFNGYPAMZQQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21F6N7O2/c1-36-16(9-23(25,26)27)21(38)37-8-2-3-15-19(37)20(36)35-22(34-15)33-11-13-4-7-18(32-10-13)39-14-5-6-17(31-12-14)24(28,29)30/h4-7,10,12,16H,2-3,8-9,11H2,1H3,(H,33,34,35)/t16-/m1/s1.
What are the key properties of (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
(3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 553.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-methyl-3-(2,2,2-trifluoroethyl)-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 167053130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).