N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine

C23H20F2N6 — CID 136631124

IUPACN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c23)c1C
InChIInChI=1S/C23H20F2N6/c1-3-26-9-13-10-27-11-16(12(13)2)15-5-4-6-18-20(15)22(31-30-18)23-28-19-8-14(24)7-17(25)21(19)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVWQIQPRBMMSYCE-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.86
Rot. Bonds5

About N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine

N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (PubChem CID 136631124) has the molecular formula C23H20F2N6 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
PubChem CID136631124
Molecular FormulaC23H20F2N6
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC NameN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(-c2cccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c23)c1C
InChIInChI=1S/C23H20F2N6/c1-3-26-9-13-10-27-11-16(12(13)2)15-5-4-6-18-20(15)22(31-30-18)23-28-19-8-14(24)7-17(25)21(19)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyVWQIQPRBMMSYCE-UHFFFAOYSA-N
XLogP4.86
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54766013
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Lorecivivint
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Ag-24322
CID 135413565
Apto-253
CID 11960271
2-(2H-indazol-3-yl)-1H-1,3-benzodiazole
CID 135464491
BN-81,644
CID 9802572
N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
CID 44517648
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 664284
Vlx-600
CID 6410104
Bms-986299
CID 137498152
AHR antagonist 5 free base
CID 140944699

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (CID 136631124) is N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c23)c1C.
What is the InChIKey of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The InChIKey is VWQIQPRBMMSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6/c1-3-26-9-13-10-27-11-16(12(13)2)15-5-4-6-18-20(15)22(31-30-18)23-28-19-8-14(24)7-17(25)21(19)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine has a molecular weight of 418.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 136631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).