[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol

C28H28FN5O2 — CID 134822703

IUPAC[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc(C)c(CO)c(F)c2)cc1
InChIInChI=1S/C28H28FN5O2/c1-18-11-21(12-24(29)23(18)15-35)27-26(20-6-8-22(30-2)9-7-20)32-28(25-13-31-17-34(25)27)36-16-19-5-4-10-33(3)14-19/h6-9,11-13,17,19,35H,4-5,10,14-16H2,1,3H3/t19-/m1/s1
InChIKeyGBMIECSTISWGQO-LJQANCHMSA-N
MW485.56 g/mol
LogP5.27
Rot. Bonds6

About [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol

[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol (PubChem CID 134822703) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol
PubChem CID134822703
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc(C)c(CO)c(F)c2)cc1
InChIInChI=1S/C28H28FN5O2/c1-18-11-21(12-24(29)23(18)15-35)27-26(20-6-8-22(30-2)9-7-20)32-28(25-13-31-17-34(25)27)36-16-19-5-4-10-33(3)14-19/h6-9,11-13,17,19,35H,4-5,10,14-16H2,1,3H3/t19-/m1/s1
InChIKeyGBMIECSTISWGQO-LJQANCHMSA-N
XLogP5.27
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol?
The IUPAC name of [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol (CID 134822703) is [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol.
What is the SMILES notation for [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol?
The canonical SMILES for [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc(C)c(CO)c(F)c2)cc1.
What is the InChIKey of [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol?
The InChIKey is GBMIECSTISWGQO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-18-11-21(12-24(29)23(18)15-35)27-26(20-6-8-22(30-2)9-7-20)32-28(25-13-31-17-34(25)27)36-16-19-5-4-10-33(3)14-19/h6-9,11-13,17,19,35H,4-5,10,14-16H2,1,3H3/t19-/m1/s1.
What are the key properties of [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol?
[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol has a molecular weight of 485.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol is sourced from PubChem (CID 134822703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).