tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate

C81H84F15N18O13P — CID 87570350

About tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate

tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate (PubChem CID 87570350) has the molecular formula C81H84F15N18O13P and a molecular weight of 1833.62 g/mol. Its IUPAC name is tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate
• PubChem CID: 87570350
• Molecular Formula: C81H84F15N18O13P
• Molecular Weight: 1833.62 g/mol
• Exact Mass: 1832.60
• IUPAC Name: tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate
• SMILES: O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(COP(=O)(OCn3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)OCn3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)c3ncccc32)CC1
• InChI: InChI=1S/C81H84F15N18O13P/c82-55-10-1-7-52(64(55)85)46-16-19-58(70(115)106(37-46)40-79(88,89)90)100-73(118)103-31-22-49(23-32-103)112-61-13-4-28-97-67(61)109(76(112)121)43-125-128(124,126-44-110-68-62(14-5-29-98-68)113(77(110)122)50-24-33-104(34-25-50)74(119)101-59-20-17-47(53-8-2-11-56(83)65(53)86)38-107(71(59)116)41-80(91,92)93)127-45-111-69-63(15-6-30-99-69)114(78(111)123)51-26-35-105(36-27-51)75(120)102-60-21-18-48(54-9-3-12-57(84)66(54)87)39-108(72(60)117)42-81(94,95)96/h1-15,28-30,46-51,58-60H,16-27,31-45H2,(H,100,118)(H,101,119)(H,102,120)/t46-,47-,48-,58-,59-,60-/m1/s1
• InChIKey: ZHIREINLDWVUJR-YADAOCDWSA-N
• XLogP: 11.54
• TPSA: 322.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.62
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate?

The IUPAC name of tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate (CID 87570350) is tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate.

What is the SMILES notation for tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate?

The canonical SMILES for tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(COP(=O)(OCn3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)OCn3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)c3ncccc32)CC1.

What is the InChIKey of tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate?

The InChIKey is ZHIREINLDWVUJR-YADAOCDWSA-N. The full InChI is InChI=1S/C81H84F15N18O13P/c82-55-10-1-7-52(64(55)85)46-16-19-58(70(115)106(37-46)40-79(88,89)90)100-73(118)103-31-22-49(23-32-103)112-61-13-4-28-97-67(61)109(76(112)121)43-125-128(124,126-44-110-68-62(14-5-29-98-68)113(77(110)122)50-24-33-104(34-25-50)74(119)101-59-20-17-47(53-8-2-11-56(83)65(53)86)38-107(71(59)116)41-80(91,92)93)127-45-111-69-63(15-6-30-99-69)114(78(111)123)51-26-35-105(36-27-51)75(120)102-60-21-18-48(54-9-3-12-57(84)66(54)87)39-108(72(60)117)42-81(94,95)96/h1-15,28-30,46-51,58-60H,16-27,31-45H2,(H,100,118)(H,101,119)(H,102,120)/t46-,47-,48-,58-,59-,60-/m1/s1.

What are the key properties of tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate?

tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate has a molecular weight of 1833.62 g/mol, XLogP of 11.54, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate is sourced from PubChem (CID 87570350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).