1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H20ClFN4O2 — CID 139465833

IUPAC1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C25H20ClFN4O2/c1-2-22(32)30-13-4-6-19(30)25-29-24(20-15-28-12-14-31(20)25)16-8-10-17(11-9-16)33-21-7-3-5-18(26)23(21)27/h2-3,5,7-12,14-15,19H,1,4,6,13H2/t19-/m0/s1
InChIKeyXCHUWLYZXJKNSH-IBGZPJMESA-N
MW462.91 g/mol
LogP5.83
Rot. Bonds5

About 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465833) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139465833
Molecular FormulaC25H20ClFN4O2
Molecular Weight462.91 g/mol
Exact Mass462.13
IUPAC Name1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C25H20ClFN4O2/c1-2-22(32)30-13-4-6-19(30)25-29-24(20-15-28-12-14-31(20)25)16-8-10-17(11-9-16)33-21-7-3-5-18(26)23(21)27/h2-3,5,7-12,14-15,19H,1,4,6,13H2/t19-/m0/s1
InChIKeyXCHUWLYZXJKNSH-IBGZPJMESA-N
XLogP5.83
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465833) is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XCHUWLYZXJKNSH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-2-22(32)30-13-4-6-19(30)25-29-24(20-15-28-12-14-31(20)25)16-8-10-17(11-9-16)33-21-7-3-5-18(26)23(21)27/h2-3,5,7-12,14-15,19H,1,4,6,13H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.91 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).