8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C79H87F8N17 — CID 157050818

IUPAC8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2c(c3ccncc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cnccc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cncnc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3ncccc3n2CCc2ccc(C(C)(F)F)nc2)C1
InChIInChI=1S/3C20H22F2N4.C19H21F2N5/c1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-5-8-23-12-15(17)16-13-25(2)9-7-18(16)26;1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-7-9-25(2)13-16(17)15-5-8-23-12-18(15)26;1-20(21,22)18-6-5-14(12-24-18)7-11-26-16-8-10-25(2)13-15(16)19-17(26)4-3-9-23-19;1-19(20,21)17-4-3-13(9-23-17)5-8-26-16-6-7-25(2)11-15(16)14-10-22-12-24-18(14)26/h2*3-5,8,11-12H,6-7,9-10,13H2,1-2H3;3-6,9,12H,7-8,10-11,13H2,1-2H3;3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyAAELPXJOLNOBNX-UHFFFAOYSA-N
MW1426.67 g/mol
LogP14.49
Rot. Bonds16

About 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 157050818) has the molecular formula C79H87F8N17 and a molecular weight of 1426.67 g/mol. Its IUPAC name is 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID157050818
Molecular FormulaC79H87F8N17
Molecular Weight1426.67 g/mol
Exact Mass1425.72
IUPAC Name8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2c(c3ccncc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cnccc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cncnc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3ncccc3n2CCc2ccc(C(C)(F)F)nc2)C1
InChIInChI=1S/3C20H22F2N4.C19H21F2N5/c1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-5-8-23-12-15(17)16-13-25(2)9-7-18(16)26;1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-7-9-25(2)13-16(17)15-5-8-23-12-18(15)26;1-20(21,22)18-6-5-14(12-24-18)7-11-26-16-8-10-25(2)13-15(16)19-17(26)4-3-9-23-19;1-19(20,21)17-4-3-13(9-23-17)5-8-26-16-6-7-25(2)11-15(16)14-10-22-12-24-18(14)26/h2*3-5,8,11-12H,6-7,9-10,13H2,1-2H3;3-6,9,12H,7-8,10-11,13H2,1-2H3;3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyAAELPXJOLNOBNX-UHFFFAOYSA-N
XLogP14.49
TPSA148.69 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.67
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
US11420970, Example 198
CID 156073186
8-(4-methylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299617
8-(4,4-dimethylcyclohexyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299870
4-{2-(4-Fluorophenyl)-7-[1-(2-methylpentyl)piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-ylamine
CID 24884688
4-[2-(4-Fluorophenyl)-7-(1-hexylpiperidin-4-yl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887645
8-(4-methylcyclohexyl)-N-(6-piperazin-1-yl-3-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654461
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654463
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654465
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,8-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11270541
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11293909

Frequently Asked Questions

What is the IUPAC name of 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 157050818) is 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CN1CCc2c(c3ccncc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cnccc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3cncnc3n2CCc2ccc(C(C)(F)F)nc2)C1.CN1CCc2c(c3ncccc3n2CCc2ccc(C(C)(F)F)nc2)C1.
What is the InChIKey of 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is AAELPXJOLNOBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H22F2N4.C19H21F2N5/c1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-5-8-23-12-15(17)16-13-25(2)9-7-18(16)26;1-20(21,22)19-4-3-14(11-24-19)6-10-26-17-7-9-25(2)13-16(17)15-5-8-23-12-18(15)26;1-20(21,22)18-6-5-14(12-24-18)7-11-26-16-8-10-25(2)13-15(16)19-17(26)4-3-9-23-19;1-19(20,21)17-4-3-13(9-23-17)5-8-26-16-6-7-25(2)11-15(16)14-10-22-12-24-18(14)26/h2*3-5,8,11-12H,6-7,9-10,13H2,1-2H3;3-6,9,12H,7-8,10-11,13H2,1-2H3;3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1426.67 g/mol, XLogP of 14.49, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-4-methyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;8-[2-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-12-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 157050818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).