[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] dihydrogen phosphate

C41H42F5N6O7P — CID 68777514

IUPAC[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] dihydrogen 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)(O)O)c3ncccc32)CC1
InChIInChI=1S/C41H42F5N6O7P/c42-32-14-7-13-31(35(32)43)29-16-17-33(37(53)50(25-29)26-41(44,45)46)48-38(54)49-21-18-30(19-22-49)51-34-15-8-20-47-36(34)52(39(51)55)40(59-60(56,57)58,23-27-9-3-1-4-10-27)24-28-11-5-2-6-12-28/h1-15,20,29-30,33H,16-19,21-26H2,(H,48,54)(H2,56,57,58)/t29-,33-/m1/s1
InChIKeyAFSQTVZHSFWPAM-CYTLCNBWSA-N
MW856.79 g/mol
LogP6.41
Rot. Bonds11

About [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] dihydrogen phosphate

[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] dihydrogen phosphate (PubChem CID 68777514) has the molecular formula C41H42F5N6O7P and a molecular weight of 856.79 g/mol. Its IUPAC name is [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] dihydrogen phosphate.

Molecular Properties

Compound Name[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] dihydrogen phosphate
PubChem CID68777514
Molecular FormulaC41H42F5N6O7P
Molecular Weight856.79 g/mol
Exact Mass856.28
IUPAC Name[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] dihydrogen 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)(O)O)c3ncccc32)CC1
InChIInChI=1S/C41H42F5N6O7P/c42-32-14-7-13-31(35(32)43)29-16-17-33(37(53)50(25-29)26-41(44,45)46)48-38(54)49-21-18-30(19-22-49)51-34-15-8-20-47-36(34)52(39(51)55)40(59-60(56,57)58,23-27-9-3-1-4-10-27)24-28-11-5-2-6-12-28/h1-15,20,29-30,33H,16-19,21-26H2,(H,48,54)(H2,56,57,58)/t29-,33-/m1/s1
InChIKeyAFSQTVZHSFWPAM-CYTLCNBWSA-N
XLogP6.41
TPSA159.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.79
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] dihydrogen phosphate?
The IUPAC name of [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] dihydrogen phosphate (CID 68777514) is [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] dihydrogen phosphate.
What is the SMILES notation for [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] dihydrogen phosphate?
The canonical SMILES for [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] dihydrogen 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)(O)O)c3ncccc32)CC1.
What is the InChIKey of [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] dihydrogen phosphate?
The InChIKey is AFSQTVZHSFWPAM-CYTLCNBWSA-N. The full InChI is InChI=1S/C41H42F5N6O7P/c42-32-14-7-13-31(35(32)43)29-16-17-33(37(53)50(25-29)26-41(44,45)46)48-38(54)49-21-18-30(19-22-49)51-34-15-8-20-47-36(34)52(39(51)55)40(59-60(56,57)58,23-27-9-3-1-4-10-27)24-28-11-5-2-6-12-28/h1-15,20,29-30,33H,16-19,21-26H2,(H,48,54)(H2,56,57,58)/t29-,33-/m1/s1.
What are the key properties of [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] dihydrogen phosphate?
[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] dihydrogen phosphate has a molecular weight of 856.79 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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] dihydrogen phosphate is sourced from PubChem (CID 68777514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).