1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H26F3N7O — CID 176827354

About 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176827354) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 176827354
• Molecular Formula: C26H26F3N7O
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3c(C)nnc23)CC1
• InChI: InChI=1S/C26H26F3N7O/c1-13(18-6-5-7-19(22(18)27)23(28)29)30-24-21-12-20(17-8-10-35(11-9-17)16(4)37)26-34-33-15(3)36(26)25(21)32-14(2)31-24/h5-8,12-13,23H,9-11H2,1-4H3,(H,30,31,32)/t13-/m1/s1
• InChIKey: DDIDKMDHFJIJRF-CYBMUJFWSA-N
• XLogP: 5.17
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176827354) is 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3n3c(C)nnc23)CC1.

What is the InChIKey of 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is DDIDKMDHFJIJRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-13(18-6-5-7-19(22(18)27)23(28)29)30-24-21-12-20(17-8-10-35(11-9-17)16(4)37)26-34-33-15(3)36(26)25(21)32-14(2)31-24/h5-8,12-13,23H,9-11H2,1-4H3,(H,30,31,32)/t13-/m1/s1.

What are the key properties of 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 509.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176827354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).