tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate

C123H120F15N18O13P — CID 87570920

IUPACtris[2-[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]-1,3-diphenylpropan-2-yl] phosphate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(OC(Cc3ccccc3)(Cc3ccccc3)n3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)OC(Cc3ccccc3)(Cc3ccccc3)n3c(=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
InChIInChI=1S/C123H120F15N18O13P/c124-94-40-19-37-91(103(94)127)85-46-49-97(109(157)148(73-85)76-121(130,131)132)142-112(160)145-61-52-88(53-62-145)151-100-43-22-58-139-106(100)154(115(151)163)118(67-79-25-7-1-8-26-79,68-80-27-9-2-10-28-80)167-170(166,168-119(69-81-29-11-3-12-30-81,70-82-31-13-4-14-32-82)155-107-101(44-23-59-140-107)152(116(155)164)89-54-63-146(64-55-89)113(161)143-98-50-47-86(92-38-20-41-95(125)104(92)128)74-149(110(98)158)77-122(133,134)135)169-120(71-83-33-15-5-16-34-83,72-84-35-17-6-18-36-84)156-108-102(45-24-60-141-108)153(117(156)165)90-56-65-147(66-57-90)114(162)144-99-51-48-87(93-39-21-42-96(126)105(93)129)75-150(111(99)159)78-123(136,137)138/h1-45,58-60,85-90,97-99H,46-57,61-78H2,(H,142,160)(H,143,161)(H,144,162)/t85-,86-,87-,97-,98-,99-/m1/s1
InChIKeyMHECITXMHFPJOW-PFFSGUJSSA-N
MW2374.37 g/mol
LogP21.08
Rot. Bonds33

About tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate

tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate (PubChem CID 87570920) has the molecular formula C123H120F15N18O13P and a molecular weight of 2374.37 g/mol. Its IUPAC name is tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate.

Molecular Properties

Compound Nametris[2-[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]-1,3-diphenylpropan-2-yl] phosphate
PubChem CID87570920
Molecular FormulaC123H120F15N18O13P
Molecular Weight2374.37 g/mol
Exact Mass2372.88
IUPAC Nametris[2-[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]-1,3-diphenylpropan-2-yl] phosphate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(OC(Cc3ccccc3)(Cc3ccccc3)n3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)OC(Cc3ccccc3)(Cc3ccccc3)n3c(=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
InChIInChI=1S/C123H120F15N18O13P/c124-94-40-19-37-91(103(94)127)85-46-49-97(109(157)148(73-85)76-121(130,131)132)142-112(160)145-61-52-88(53-62-145)151-100-43-22-58-139-106(100)154(115(151)163)118(67-79-25-7-1-8-26-79,68-80-27-9-2-10-28-80)167-170(166,168-119(69-81-29-11-3-12-30-81,70-82-31-13-4-14-32-82)155-107-101(44-23-59-140-107)152(116(155)164)89-54-63-146(64-55-89)113(161)143-98-50-47-86(92-38-20-41-95(125)104(92)128)74-149(110(98)158)77-122(133,134)135)169-120(71-83-33-15-5-16-34-83,72-84-35-17-6-18-36-84)156-108-102(45-24-60-141-108)153(117(156)165)90-56-65-147(66-57-90)114(162)144-99-51-48-87(93-39-21-42-96(126)105(93)129)75-150(111(99)159)78-123(136,137)138/h1-45,58-60,85-90,97-99H,46-57,61-78H2,(H,142,160)(H,143,161)(H,144,162)/t85-,86-,87-,97-,98-,99-/m1/s1
InChIKeyMHECITXMHFPJOW-PFFSGUJSSA-N
XLogP21.08
TPSA322.17 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002374.37
LogP ≤ 521.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate?
The IUPAC name of tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate (CID 87570920) is tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate.
What is the SMILES notation for tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate?
The canonical SMILES for tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)n(C(Cc3ccccc3)(Cc3ccccc3)OP(=O)(OC(Cc3ccccc3)(Cc3ccccc3)n3c(=O)n(C4CCN(C(=O)N[C@@H]5CC[C@@H](c6cccc(F)c6F)CN(CC(F)(F)F)C5=O)CC4)c4cccnc43)OC(Cc3ccccc3)(Cc3ccccc3)n3c(=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[2-[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]-1,3-diphenylpropan-2-yl] phosphate?
The InChIKey is MHECITXMHFPJOW-PFFSGUJSSA-N. The full InChI is InChI=1S/C123H120F15N18O13P/c124-94-40-19-37-91(103(94)127)85-46-49-97(109(157)148(73-85)76-121(130,131)132)142-112(160)145-61-52-88(53-62-145)151-100-43-22-58-139-106(100)154(115(151)163)118(67-79-25-7-1-8-26-79,68-80-27-9-2-10-28-80)167-170(166,168-119(69-81-29-11-3-12-30-81,70-82-31-13-4-14-32-82)155-107-101(44-23-59-140-107)152(116(155)164)89-54-63-146(64-55-89)113(161)143-98-50-47-86(92-38-20-41-95(125)104(92)128)74-149(110(98)158)77-122(133,134)135)169-120(71-83-33-15-5-16-34-83,72-84-35-17-6-18-36-84)156-108-102(45-24-60-141-108)153(117(156)165)90-56-65-147(66-57-90)114(162)144-99-51-48-87(93-39-21-42-96(126)105(93)129)75-150(111(99)159)78-123(136,137)138/h1-45,58-60,85-90,97-99H,46-57,61-78H2,(H,142,160)(H,143,161)(H,144,162)/t85-,86-,87-,97-,98-,99-/m1/s1.
What are the key properties of tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate?
tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate has a molecular weight of 2374.37 g/mol, XLogP of 21.08, 33 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[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]-1,3-diphenylpropan-2-yl] phosphate is sourced from PubChem (CID 87570920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).