4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

C50H42F2N8O2 — CID 139356610

IUPAC4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
SMILESCOc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4ccc(C(C)(C)Cn5c(-c6ccccc6)nc6c(-c7ccc(CN)c(F)c7)ccnc65)cc4)c(F)c3)c2[nH]1
InChIInChI=1S/C50H42F2N8O2/c1-50(2,29-60-47(30-9-5-4-6-10-30)58-44-38(22-24-55-48(44)60)33-13-15-34(27-53)40(51)25-33)36-19-17-31(18-20-36)49(61)56-28-35-16-14-32(26-41(35)52)37-21-23-54-46-43(37)57-45(59-46)39-11-7-8-12-42(39)62-3/h4-26H,27-29,53H2,1-3H3,(H,56,61)(H,54,57,59)
InChIKeyQHYJXZZIZDOZBH-UHFFFAOYSA-N
MW824.94 g/mol
LogP10.02
Rot. Bonds12

About 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide

4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (PubChem CID 139356610) has the molecular formula C50H42F2N8O2 and a molecular weight of 824.94 g/mol. Its IUPAC name is 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
PubChem CID139356610
Molecular FormulaC50H42F2N8O2
Molecular Weight824.94 g/mol
Exact Mass824.34
IUPAC Name4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide
SMILESCOc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4ccc(C(C)(C)Cn5c(-c6ccccc6)nc6c(-c7ccc(CN)c(F)c7)ccnc65)cc4)c(F)c3)c2[nH]1
InChIInChI=1S/C50H42F2N8O2/c1-50(2,29-60-47(30-9-5-4-6-10-30)58-44-38(22-24-55-48(44)60)33-13-15-34(27-53)40(51)25-33)36-19-17-31(18-20-36)49(61)56-28-35-16-14-32(26-41(35)52)37-21-23-54-46-43(37)57-45(59-46)39-11-7-8-12-42(39)62-3/h4-26H,27-29,53H2,1-3H3,(H,56,61)(H,54,57,59)
InChIKeyQHYJXZZIZDOZBH-UHFFFAOYSA-N
XLogP10.02
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The IUPAC name of 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide (CID 139356610) is 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The canonical SMILES for 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is COc1ccccc1-c1nc2nccc(-c3ccc(CNC(=O)c4ccc(C(C)(C)Cn5c(-c6ccccc6)nc6c(-c7ccc(CN)c(F)c7)ccnc65)cc4)c(F)c3)c2[nH]1.
What is the InChIKey of 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
The InChIKey is QHYJXZZIZDOZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42F2N8O2/c1-50(2,29-60-47(30-9-5-4-6-10-30)58-44-38(22-24-55-48(44)60)33-13-15-34(27-53)40(51)25-33)36-19-17-31(18-20-36)49(61)56-28-35-16-14-32(26-41(35)52)37-21-23-54-46-43(37)57-45(59-46)39-11-7-8-12-42(39)62-3/h4-26H,27-29,53H2,1-3H3,(H,56,61)(H,54,57,59).
What are the key properties of 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide?
4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide has a molecular weight of 824.94 g/mol, XLogP of 10.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-[4-(aminomethyl)-3-fluorophenyl]-2-phenylimidazo[4,5-b]pyridin-3-yl]-2-methylpropan-2-yl]-N-[[2-fluoro-4-[2-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 139356610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).