5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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

C115H101F7N28O9 — CID 157339737

About 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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

5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 157339737) has the molecular formula C115H101F7N28O9 and a molecular weight of 2152.25 g/mol. Its IUPAC name is 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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: 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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: 157339737
• Molecular Formula: C115H101F7N28O9
• Molecular Weight: 2152.25 g/mol
• Exact Mass: 2150.82
• IUPAC Name: 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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)N1CCC(F)(F)CC1)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCCC(F)(F)C1)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCOCC(F)(F)C1)C2.O=C1CNC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CC4CC2CN4)CC3)=C1c1cnc2ccccn12
• InChI: InChI=1S/C29H25F2N7O3.2C29H25F2N7O2.C28H26FN7O2/c30-29(31)16-37(7-8-41-17-29)28(40)36-6-5-35-15-21(20-10-18(11-32)9-19(14-36)27(20)35)26-25(23(39)13-34-26)22-12-33-24-3-1-2-4-38(22)24;30-29(31)5-3-6-37(17-29)28(40)36-9-8-35-16-21(20-11-18(12-32)10-19(15-36)27(20)35)26-25(23(39)14-34-26)22-13-33-24-4-1-2-7-38(22)24;30-29(31)4-7-35(8-5-29)28(40)37-10-9-36-17-21(20-12-18(13-32)11-19(16-37)27(20)36)26-25(23(39)15-34-26)22-14-33-24-3-1-2-6-38(22)24;29-17-7-16-13-34(28(38)36-14-18-9-19(36)10-30-18)6-5-33-15-21(20(8-17)27(16)33)26-25(23(37)12-32-26)22-11-31-24-3-1-2-4-35(22)24/h1-4,9-10,12,15,34H,5-8,13-14,16-17H2;1-2,4,7,10-11,13,16,34H,3,5-6,8-9,14-15,17H2;1-3,6,11-12,14,17,34H,4-5,7-10,15-16H2;1-4,7-8,11,15,18-19,30,32H,5-6,9-10,12-14H2
• InChIKey: BGGJBXHOHBCFEC-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 392.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.25
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 157339737) is 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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)N1CCC(F)(F)CC1)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCCC(F)(F)C1)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)CN1)cn3CCN(C(=O)N1CCOCC(F)(F)C1)C2.O=C1CNC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CC4CC2CN4)CC3)=C1c1cnc2ccccn12.

What is the InChIKey of 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 BGGJBXHOHBCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3.2C29H25F2N7O2.C28H26FN7O2/c30-29(31)16-37(7-8-41-17-29)28(40)36-6-5-35-15-21(20-10-18(11-32)9-19(14-36)27(20)35)26-25(23(39)13-34-26)22-12-33-24-3-1-2-4-38(22)24;30-29(31)5-3-6-37(17-29)28(40)36-9-8-35-16-21(20-11-18(12-32)10-19(15-36)27(20)35)26-25(23(39)14-34-26)22-13-33-24-4-1-2-7-38(22)24;30-29(31)4-7-35(8-5-29)28(40)37-10-9-36-17-21(20-12-18(13-32)11-19(16-37)27(20)36)26-25(23(39)15-34-26)22-14-33-24-3-1-2-6-38(22)24;29-17-7-16-13-34(28(38)36-14-18-9-19(36)10-30-18)6-5-33-15-21(20(8-17)27(16)33)26-25(23(37)12-32-26)22-11-31-24-3-1-2-4-35(22)24/h1-4,9-10,12,15,34H,5-8,13-14,16-17H2;1-2,4,7,10-11,13,16,34H,3,5-6,8-9,14-15,17H2;1-3,6,11-12,14,17,34H,4-5,7-10,15-16H2;1-4,7-8,11,15,18-19,30,32H,5-6,9-10,12-14H2.

What are the key properties of 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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?

5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 2152.25 g/mol, XLogP of 13.29, 8 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-yl-1,2-dihydropyrrol-3-one;10-(6,6-difluoro-1,4-oxazepane-4-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-difluoropiperidine-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-(4,4-difluoropiperidine-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 157339737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).