10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C30H27F2N7O2 — CID 161321241

About 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 161321241) has the molecular formula C30H27F2N7O2 and a molecular weight of 555.59 g/mol. Its IUPAC name is 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

• Compound Name: 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
• PubChem CID: 161321241
• Molecular Formula: C30H27F2N7O2
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.22
• IUPAC Name: 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
• SMILES: N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCCCC(F)(F)C1)C2
• InChI: InChI=1S/C30H27F2N7O2/c31-30(32)6-2-4-7-38(18-30)29(41)37-10-9-36-17-22(21-12-19(13-33)11-20(16-37)28(21)36)27-26(24(40)15-35-27)23-14-34-25-5-1-3-8-39(23)25/h1,3,5,8,11-12,14,17,35H,2,4,6-7,9-10,15-16,18H2
• InChIKey: XYYYOMUSYWQGLA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 98.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The IUPAC name of 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 161321241) is 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

What is the SMILES notation for 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The canonical SMILES for 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCCCC(F)(F)C1)C2.

What is the InChIKey of 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The InChIKey is XYYYOMUSYWQGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O2/c31-30(32)6-2-4-7-38(18-30)29(41)37-10-9-36-17-22(21-12-19(13-33)11-20(16-37)28(21)36)27-26(24(40)15-35-27)23-14-34-25-5-1-3-8-39(23)25/h1,3,5,8,11-12,14,17,35H,2,4,6-7,9-10,15-16,18H2.

What are the key properties of 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 555.59 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,3-difluoroazepane-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-3-oxo-1,2-dihydropyrrol-5-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 161321241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).