3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

C26H25F2N7O — CID 175682001

About 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile

3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (PubChem CID 175682001) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
• PubChem CID: 175682001
• Molecular Formula: C26H25F2N7O
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.21
• IUPAC Name: 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1nc2n3c(c(C4=CCN(C(=O)CC#N)CC4)cc-2/c(=N/[C@H](C)c2cccc(F)c2F)n1)NCC3
• InChI: InChI=1S/C26H25F2N7O/c1-15(18-4-3-5-21(27)23(18)28)31-24-20-14-19(17-7-11-34(12-8-17)22(36)6-9-29)25-30-10-13-35(25)26(20)33-16(2)32-24/h3-5,7,14-15,30H,6,8,10-13H2,1-2H3/b31-24-/t15-/m1/s1
• InChIKey: KYDAOAMRSPIKMJ-NKJLKCLNSA-N
• XLogP: 3.59
• TPSA: 99.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile (CID 175682001) is 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is Cc1nc2n3c(c(C4=CCN(C(=O)CC#N)CC4)cc-2/c(=N/[C@H](C)c2cccc(F)c2F)n1)NCC3.

What is the InChIKey of 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?

The InChIKey is KYDAOAMRSPIKMJ-NKJLKCLNSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-15(18-4-3-5-21(27)23(18)28)31-24-20-14-19(17-7-11-34(12-8-17)22(36)6-9-29)25-30-10-13-35(25)26(20)33-16(2)32-24/h3-5,7,14-15,30H,6,8,10-13H2,1-2H3/b31-24-/t15-/m1/s1.

What are the key properties of 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile?

3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile has a molecular weight of 489.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[10-[(1R)-1-(2,3-difluorophenyl)ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 175682001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).