N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

C62H44F2N12O — CID 144667648

IUPACN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ccc(-c8cncc(CN9CCCC9)c8)cc67)nc45)ccc3F)c3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C62H44F2N12O/c63-43-18-14-36(15-19-43)45-10-6-12-53-56(45)70-61(69-53)59-50-29-40(42-25-44(33-66-32-42)67-62(77)37-8-2-1-3-9-37)28-48(55(50)73-75-59)47-27-39(16-20-51(47)64)46-11-7-13-54-57(46)71-60(68-54)58-49-26-38(17-21-52(49)72-74-58)41-24-35(30-65-31-41)34-76-22-4-5-23-76/h1-3,6-21,24-33H,4-5,22-23,34H2,(H,67,77)(H,68,71)(H,69,70)(H,72,74)(H,73,75)
InChIKeyJXFDTAILZQXPJF-UHFFFAOYSA-N
MW1011.11 g/mol
LogP13.78
Rot. Bonds11

About N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 144667648) has the molecular formula C62H44F2N12O and a molecular weight of 1011.11 g/mol. Its IUPAC name is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID144667648
Molecular FormulaC62H44F2N12O
Molecular Weight1011.11 g/mol
Exact Mass1010.37
IUPAC NameN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2cc(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ccc(-c8cncc(CN9CCCC9)c8)cc67)nc45)ccc3F)c3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C62H44F2N12O/c63-43-18-14-36(15-19-43)45-10-6-12-53-56(45)70-61(69-53)59-50-29-40(42-25-44(33-66-32-42)67-62(77)37-8-2-1-3-9-37)28-48(55(50)73-75-59)47-27-39(16-20-51(47)64)46-11-7-13-54-57(46)71-60(68-54)58-49-26-38(17-21-52(49)72-74-58)41-24-35(30-65-31-41)34-76-22-4-5-23-76/h1-3,6-21,24-33H,4-5,22-23,34H2,(H,67,77)(H,68,71)(H,69,70)(H,72,74)(H,73,75)
InChIKeyJXFDTAILZQXPJF-UHFFFAOYSA-N
XLogP13.78
TPSA172.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.11
LogP ≤ 513.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

Lorecivivint
CID 135565709
CID 71451817
CID 71451817
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453675
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455408
4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71457181
4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71459004
N-[4-[[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71462552
3-methyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136273211
N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 139424352

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (CID 144667648) is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ccc(-c8cncc(CN9CCCC9)c8)cc67)nc45)ccc3F)c3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cccc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is JXFDTAILZQXPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F2N12O/c63-43-18-14-36(15-19-43)45-10-6-12-53-56(45)70-61(69-53)59-50-29-40(42-25-44(33-66-32-42)67-62(77)37-8-2-1-3-9-37)28-48(55(50)73-75-59)47-27-39(16-20-51(47)64)46-11-7-13-54-57(46)71-60(68-54)58-49-26-38(17-21-52(49)72-74-58)41-24-35(30-65-31-41)34-76-22-4-5-23-76/h1-3,6-21,24-33H,4-5,22-23,34H2,(H,67,77)(H,68,71)(H,69,70)(H,72,74)(H,73,75).
What are the key properties of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1011.11 g/mol, XLogP of 13.78, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 144667648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).