[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

C27H25N5O2 — CID 118663812

IUPAC[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCOc1cc(-c2cccc([C@@H](N)c3ccccc3)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C27H25N5O2/c1-2-34-25-15-19(22-11-7-12-23(31-22)27(28)18-8-4-3-5-9-18)14-24-21(25)16-29-32(24)26-13-6-10-20(17-33)30-26/h3-16,27,33H,2,17,28H2,1H3/t27-/m0/s1
InChIKeyBBKFFPXOYJNAIL-MHZLTWQESA-N
MW451.53 g/mol
LogP4.42
Rot. Bonds7

About [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118663812) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
PubChem CID118663812
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
SMILESCCOc1cc(-c2cccc([C@@H](N)c3ccccc3)n2)cc2c1cnn2-c1cccc(CO)n1
InChIInChI=1S/C27H25N5O2/c1-2-34-25-15-19(22-11-7-12-23(31-22)27(28)18-8-4-3-5-9-18)14-24-21(25)16-29-32(24)26-13-6-10-20(17-33)30-26/h3-16,27,33H,2,17,28H2,1H3/t27-/m0/s1
InChIKeyBBKFFPXOYJNAIL-MHZLTWQESA-N
XLogP4.42
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol (CID 118663812) is [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is CCOc1cc(-c2cccc([C@@H](N)c3ccccc3)n2)cc2c1cnn2-c1cccc(CO)n1.
What is the InChIKey of [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is BBKFFPXOYJNAIL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H25N5O2/c1-2-34-25-15-19(22-11-7-12-23(31-22)27(28)18-8-4-3-5-9-18)14-24-21(25)16-29-32(24)26-13-6-10-20(17-33)30-26/h3-16,27,33H,2,17,28H2,1H3/t27-/m0/s1.
What are the key properties of [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 451.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(S)-amino(phenyl)methyl]-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118663812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).