2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one

C52H42F6N8O4 — CID 157377187

IUPAC2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
SMILESCC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3)c3cc(C(F)(F)F)cc(c32)C1.CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)CCC3=O)c3cc(C(F)(F)F)cc(c32)C1
InChIInChI=1S/2C26H21F3N4O2/c1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)24-18(5-6-22(24)35)21-12-30-23-4-2-3-7-33(21)23;1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)18-5-6-22(35)24(18)21-12-30-23-4-2-3-7-33(21)23/h2*2-4,7,10-12,14H,5-6,8-9,13H2,1H3
InChIKeyBKLMLOORPJYUDW-UHFFFAOYSA-N
MW956.95 g/mol
LogP9.89
Rot. Bonds4

About 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one

2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one (PubChem CID 157377187) has the molecular formula C52H42F6N8O4 and a molecular weight of 956.95 g/mol. Its IUPAC name is 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
PubChem CID157377187
Molecular FormulaC52H42F6N8O4
Molecular Weight956.95 g/mol
Exact Mass956.32
IUPAC Name2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one
SMILESCC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3)c3cc(C(F)(F)F)cc(c32)C1.CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)CCC3=O)c3cc(C(F)(F)F)cc(c32)C1
InChIInChI=1S/2C26H21F3N4O2/c1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)24-18(5-6-22(24)35)21-12-30-23-4-2-3-7-33(21)23;1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)18-5-6-22(35)24(18)21-12-30-23-4-2-3-7-33(21)23/h2*2-4,7,10-12,14H,5-6,8-9,13H2,1H3
InChIKeyBKLMLOORPJYUDW-UHFFFAOYSA-N
XLogP9.89
TPSA119.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.95
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The IUPAC name of 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one (CID 157377187) is 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The canonical SMILES for 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one is CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3)c3cc(C(F)(F)F)cc(c32)C1.CC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)CCC3=O)c3cc(C(F)(F)F)cc(c32)C1.
What is the InChIKey of 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
The InChIKey is BKLMLOORPJYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21F3N4O2/c1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)24-18(5-6-22(24)35)21-12-30-23-4-2-3-7-33(21)23;1-15(34)31-8-9-32-14-20(19-11-17(26(27,28)29)10-16(13-31)25(19)32)18-5-6-22(35)24(18)21-12-30-23-4-2-3-7-33(21)23/h2*2-4,7,10-12,14H,5-6,8-9,13H2,1H3.
What are the key properties of 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one?
2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one has a molecular weight of 956.95 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-3-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one;3-[10-acetyl-6-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-imidazo[1,2-a]pyridin-3-ylcyclopent-2-en-1-one is sourced from PubChem (CID 157377187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).