N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine

C23H28F2N6 — CID 146159880

IUPACN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(C2CCC3NNC(c4nc5c(F)cc(F)cc5[nH]4)C3C2)c1C
InChIInChI=1S/C23H28F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h7-8,10-11,13,16,19,21,26,30-31H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyQKACURIGACNEPL-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.76
Rot. Bonds5

About N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine

N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (PubChem CID 146159880) has the molecular formula C23H28F2N6 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
PubChem CID146159880
Molecular FormulaC23H28F2N6
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(C2CCC3NNC(c4nc5c(F)cc(F)cc5[nH]4)C3C2)c1C
InChIInChI=1S/C23H28F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h7-8,10-11,13,16,19,21,26,30-31H,3-6,9H2,1-2H3,(H,28,29)
InChIKeyQKACURIGACNEPL-UHFFFAOYSA-N
XLogP3.76
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine (CID 146159880) is N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(C2CCC3NNC(c4nc5c(F)cc(F)cc5[nH]4)C3C2)c1C.
What is the InChIKey of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
The InChIKey is QKACURIGACNEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h7-8,10-11,13,16,19,21,26,30-31H,3-6,9H2,1-2H3,(H,28,29).
What are the key properties of N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine?
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine has a molecular weight of 426.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-4-methyl-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 146159880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).