6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one

C22H23F3N8O — CID 170529359

IUPAC6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
SMILESCC1CC(=O)n2ccc3nc(NCC(=C/N)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1C
InChIInChI=1S/C22H23F3N8O/c1-13-7-18(34)33-6-5-16-19(33)20(32(13)2)31-21(30-16)29-12-15(8-26)10-27-9-14-3-4-17(28-11-14)22(23,24)25/h3-6,8,10-11,13H,7,9,12,26H2,1-2H3,(H,29,30,31)/b15-8+,27-10+
InChIKeyHCSIXCJZQXSPTP-CDIFUUCKSA-N
MW472.48 g/mol
LogP3.24
Rot. Bonds6

About 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one

6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one (PubChem CID 170529359) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one.

Molecular Properties

Compound Name6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
PubChem CID170529359
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one
SMILESCC1CC(=O)n2ccc3nc(NCC(=C/N)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1C
InChIInChI=1S/C22H23F3N8O/c1-13-7-18(34)33-6-5-16-19(33)20(32(13)2)31-21(30-16)29-12-15(8-26)10-27-9-14-3-4-17(28-11-14)22(23,24)25/h3-6,8,10-11,13H,7,9,12,26H2,1-2H3,(H,29,30,31)/b15-8+,27-10+
InChIKeyHCSIXCJZQXSPTP-CDIFUUCKSA-N
XLogP3.24
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one with MolForge

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Related Compounds

2-[(4-fluorophenyl)methyliminomethyl]-N'-(3,9,10-trimethyl-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl)prop-1-ene-1,3-diamine
CID 174111929
(7S)-2-[[3-amino-2-[[6-(trifluoromethoxy)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 162613631
(10S)-9,10-dimethyl-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
CID 167053334
2-[[(Z)-3-amino-2-[(6-chloro-3-pyridinyl)methyliminomethyl]prop-2-enyl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one;propane
CID 153355459
(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one
CID 153355857
(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
CID 167053339
(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
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
(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
7-cyclobutyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202451

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one?
The IUPAC name of 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one (CID 170529359) is 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one.
What is the SMILES notation for 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one?
The canonical SMILES for 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one is CC1CC(=O)n2ccc3nc(NCC(=C/N)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1C.
What is the InChIKey of 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one?
The InChIKey is HCSIXCJZQXSPTP-CDIFUUCKSA-N. The full InChI is InChI=1S/C22H23F3N8O/c1-13-7-18(34)33-6-5-16-19(33)20(32(13)2)31-21(30-16)29-12-15(8-26)10-27-9-14-3-4-17(28-11-14)22(23,24)25/h3-6,8,10-11,13H,7,9,12,26H2,1-2H3,(H,29,30,31)/b15-8+,27-10+.
What are the key properties of 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one?
6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one has a molecular weight of 472.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-9,10-dimethyl-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-12-one is sourced from PubChem (CID 170529359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).