2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide

C58H44F2N8O6 — CID 163790638

IUPAC2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](Cc1ccc(F)c(-c2cnc(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)c(C(=O)N[C@@H](C)Cc3ccc(F)cc3)c2)c1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C58H44F2N8O6/c1-33(28-35-13-20-40(59)21-14-35)64-56(72)45-31-39(32-62-58(45)74-42-24-18-38(19-25-42)52(70)54-67-49-11-5-6-12-50(49)68-54)44-30-36(15-26-46(44)60)29-34(2)63-55(71)43-8-7-27-61-57(43)73-41-22-16-37(17-23-41)51(69)53-65-47-9-3-4-10-48(47)66-53/h3-27,30-34H,28-29H2,1-2H3,(H,63,71)(H,64,72)(H,65,66)(H,67,68)/t33-,34+/m0/s1
InChIKeyMWKFPRBIZXHXLS-SZAHLOSFSA-N
MW987.04 g/mol
LogP10.94
Rot. Bonds17

About 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide

2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide (PubChem CID 163790638) has the molecular formula C58H44F2N8O6 and a molecular weight of 987.04 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
PubChem CID163790638
Molecular FormulaC58H44F2N8O6
Molecular Weight987.04 g/mol
Exact Mass986.34
IUPAC Name2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide
SMILESC[C@H](Cc1ccc(F)c(-c2cnc(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)c(C(=O)N[C@@H](C)Cc3ccc(F)cc3)c2)c1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C58H44F2N8O6/c1-33(28-35-13-20-40(59)21-14-35)64-56(72)45-31-39(32-62-58(45)74-42-24-18-38(19-25-42)52(70)54-67-49-11-5-6-12-50(49)68-54)44-30-36(15-26-46(44)60)29-34(2)63-55(71)43-8-7-27-61-57(43)73-41-22-16-37(17-23-41)51(69)53-65-47-9-3-4-10-48(47)66-53/h3-27,30-34H,28-29H2,1-2H3,(H,63,71)(H,64,72)(H,65,66)(H,67,68)/t33-,34+/m0/s1
InChIKeyMWKFPRBIZXHXLS-SZAHLOSFSA-N
XLogP10.94
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.04
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-1H-benzimidazole-4-carboxamide
CID 59190424
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190427
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190447
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 59190453
N-[4-[[5-fluoro-2-[3-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190464
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190503
N-[4-[[2-[3-[4-[(dimethylamino)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 59190526
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803
1H-Benzimidazol-2-yl[4-([3,4'-bipyridin]-2-yloxy)phenyl]methanone
CID 46216063

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide (CID 163790638) is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide is C[C@H](Cc1ccc(F)c(-c2cnc(Oc3ccc(C(=O)c4nc5ccccc5[nH]4)cc3)c(C(=O)N[C@@H](C)Cc3ccc(F)cc3)c2)c1)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
The InChIKey is MWKFPRBIZXHXLS-SZAHLOSFSA-N. The full InChI is InChI=1S/C58H44F2N8O6/c1-33(28-35-13-20-40(59)21-14-35)64-56(72)45-31-39(32-62-58(45)74-42-24-18-38(19-25-42)52(70)54-67-49-11-5-6-12-50(49)68-54)44-30-36(15-26-46(44)60)29-34(2)63-55(71)43-8-7-27-61-57(43)73-41-22-16-37(17-23-41)51(69)53-65-47-9-3-4-10-48(47)66-53/h3-27,30-34H,28-29H2,1-2H3,(H,63,71)(H,64,72)(H,65,66)(H,67,68)/t33-,34+/m0/s1.
What are the key properties of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide?
2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide has a molecular weight of 987.04 g/mol, XLogP of 10.94, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-[5-[(2R)-2-[[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyridine-3-carbonyl]amino]propyl]-2-fluorophenyl]-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 163790638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).