1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C27H22ClFN4O2 — CID 139465861

IUPAC1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C27H22ClFN4O2/c1-2-6-24(34)32-15-4-3-8-21(32)27-31-26(22-17-30-14-16-33(22)27)18-10-12-19(13-11-18)35-23-9-5-7-20(28)25(23)29/h5,7,9-14,16-17,21H,3-4,8,15H2,1H3/t21-/m0/s1
InChIKeyZXHDMYQJZRCOMG-NRFANRHFSA-N
MW488.95 g/mol
LogP6.06
Rot. Bonds4

About 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 139465861) has the molecular formula C27H22ClFN4O2 and a molecular weight of 488.95 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
PubChem CID139465861
Molecular FormulaC27H22ClFN4O2
Molecular Weight488.95 g/mol
Exact Mass488.14
IUPAC Name1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2cnccn12
InChIInChI=1S/C27H22ClFN4O2/c1-2-6-24(34)32-15-4-3-8-21(32)27-31-26(22-17-30-14-16-33(22)27)18-10-12-19(13-11-18)35-23-9-5-7-20(28)25(23)29/h5,7,9-14,16-17,21H,3-4,8,15H2,1H3/t21-/m0/s1
InChIKeyZXHDMYQJZRCOMG-NRFANRHFSA-N
XLogP6.06
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 139465861) is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-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]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[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]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is ZXHDMYQJZRCOMG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22ClFN4O2/c1-2-6-24(34)32-15-4-3-8-21(32)27-31-26(22-17-30-14-16-33(22)27)18-10-12-19(13-11-18)35-23-9-5-7-20(28)25(23)29/h5,7,9-14,16-17,21H,3-4,8,15H2,1H3/t21-/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]piperidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 488.95 g/mol, XLogP of 6.06, 4 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]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).