[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol

C23H25IN6O — CID 145002472

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N(C)I)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C23H25IN6O/c1-3-6-18(25)20-9-5-8-19(28-20)15-11-21(29(2)24)17-13-26-30(22(17)12-15)23-10-4-7-16(14-31)27-23/h4-5,7-13,18,31H,3,6,14,25H2,1-2H3/t18-/m0/s1
InChIKeyMBCZSTJOEFAFSD-SFHVURJKSA-N
MW528.40 g/mol
LogP4.56
Rot. Bonds7

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 145002472) has the molecular formula C23H25IN6O and a molecular weight of 528.40 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol
PubChem CID145002472
Molecular FormulaC23H25IN6O
Molecular Weight528.40 g/mol
Exact Mass528.11
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(N(C)I)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C23H25IN6O/c1-3-6-18(25)20-9-5-8-19(28-20)15-11-21(29(2)24)17-13-26-30(22(17)12-15)23-10-4-7-16(14-31)27-23/h4-5,7-13,18,31H,3,6,14,25H2,1-2H3/t18-/m0/s1
InChIKeyMBCZSTJOEFAFSD-SFHVURJKSA-N
XLogP4.56
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol (CID 145002472) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(N(C)I)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is MBCZSTJOEFAFSD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25IN6O/c1-3-6-18(25)20-9-5-8-19(28-20)15-11-21(29(2)24)17-13-26-30(22(17)12-15)23-10-4-7-16(14-31)27-23/h4-5,7-13,18,31H,3,6,14,25H2,1-2H3/t18-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 528.40 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 145002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).