tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C39H46N7O7P — CID 66599655

IUPACtert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C39H46N7O7P/c1-37(2,3)50-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)51-54(49,52-38(4,5)6)53-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44)
InChIKeyLSXYXKJRWSTSGO-UHFFFAOYSA-N
MW755.81 g/mol
LogP8.58
Rot. Bonds8

About tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 66599655) has the molecular formula C39H46N7O7P and a molecular weight of 755.81 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID66599655
Molecular FormulaC39H46N7O7P
Molecular Weight755.81 g/mol
Exact Mass755.32
IUPAC Nametert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C39H46N7O7P/c1-37(2,3)50-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)51-54(49,52-38(4,5)6)53-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44)
InChIKeyLSXYXKJRWSTSGO-UHFFFAOYSA-N
XLogP8.58
TPSA174.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Related Compounds

[4-amino-3-(1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]methanone
CID 89013179
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 86664354
6-[(2-methylpropan-2-yl)oxycarbonyl]-3H-pyrrolo[3,2-e]benzimidazole-2-carboxylic acid
CID 91147315
tert-butyl 4-bromopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 4-(2-isocyano-5-methoxycarbonylphenyl)pyrrolo[2,3-c]pyridine-1-carboxylate;1-(1H-imidazo[4,5-b]pyridin-5-yl)-N,N-dimethylpiperidin-4-amine;methyl 4-isocyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;oxolane-2,5-dione;N,N,N',N'-tetramethylmethanediamine
CID 159011177
tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
CID 145169422
(2-bromo-4-pyridinyl)-[5-[4-[(2-methylpropan-2-yl)oxymethyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methanone
CID 91591639
tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
CID 87067742
4-[5-(pyrrolidin-3-ylamino)-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-(1,3,5-trimethylpyrazol-4-yl)benzonitrile
CID 66599580
[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-[2-[1,3,5-tris(methylamino)pyrazol-4-yl]-4-pyridinyl]methanone
CID 174664764
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-carbamoyl-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate
CID 67959731
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 66599655) is tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21.
What is the InChIKey of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is LSXYXKJRWSTSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N7O7P/c1-37(2,3)50-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)51-54(49,52-38(4,5)6)53-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44).
What are the key properties of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 755.81 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 66599655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).