3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

C23H22Cl2FN5O — CID 166769304

IUPAC3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(-c3ccc(Cl)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C23H22Cl2FN5O/c1-11(2)32-21-15(9-16(24)19(26)18(21)14-5-6-17(25)29-10-14)12(3)23-30-13(4)20-22(27)28-7-8-31(20)23/h5-12H,1-4H3,(H2,27,28)
InChIKeyWBCUAZIFKQBXGN-UHFFFAOYSA-N
MW474.37 g/mol
LogP6.07
Rot. Bonds5

About 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine

3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (PubChem CID 166769304) has the molecular formula C23H22Cl2FN5O and a molecular weight of 474.37 g/mol. Its IUPAC name is 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
PubChem CID166769304
Molecular FormulaC23H22Cl2FN5O
Molecular Weight474.37 g/mol
Exact Mass473.12
IUPAC Name3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(-c3ccc(Cl)nc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C23H22Cl2FN5O/c1-11(2)32-21-15(9-16(24)19(26)18(21)14-5-6-17(25)29-10-14)12(3)23-30-13(4)20-22(27)28-7-8-31(20)23/h5-12H,1-4H3,(H2,27,28)
InChIKeyWBCUAZIFKQBXGN-UHFFFAOYSA-N
XLogP6.07
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine (CID 166769304) is 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is Cc1nc(C(C)c2cc(Cl)c(F)c(-c3ccc(Cl)nc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
The InChIKey is WBCUAZIFKQBXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O/c1-11(2)32-21-15(9-16(24)19(26)18(21)14-5-6-17(25)29-10-14)12(3)23-30-13(4)20-22(27)28-7-8-31(20)23/h5-12H,1-4H3,(H2,27,28).
What are the key properties of 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine?
3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine has a molecular weight of 474.37 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-3-(6-chloro-3-pyridinyl)-4-fluoro-2-propan-2-yloxyphenyl]ethyl]-1-methylimidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 166769304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).