1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C27H25FN4O3 — CID 135337741

IUPAC1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C27H25FN4O3/c1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28/h3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3/t20-/m0/s1
InChIKeyHXYZVCWSHYGZBD-FQEVSTJZSA-N
MW472.52 g/mol
LogP5.58
Rot. Bonds6

About 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337741) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID135337741
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12
InChIInChI=1S/C27H25FN4O3/c1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28/h3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3/t20-/m0/s1
InChIKeyHXYZVCWSHYGZBD-FQEVSTJZSA-N
XLogP5.58
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Imidazo[1,2-c]pyrimidine-8-carboxamide, 10g
CID 25138157
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10h
CID 25138158
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10i
CID 25138159
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10m
CID 25138162
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10n
CID 25138163
103D5R
CID 11267663
5-(2-Amino-2-methylpropylamino)-7-(3,5-dimethoxyphenylamino)-2-phenylimidazo[1,2-c]pyrimidine-8-carboxamide
CID 10457649
3-(2-Methoxyphenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 10739279
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-(3-methoxy-phenoxy)-pyrimidine
CID 15872398
2-[2-Fluoro-4-(3-piperidin-1-yl-propoxy)-phenyl]-7-methyl-imidazo[1,2-a]pyridine
CID 22015641
5-[(4-Benzyloxyphenyl)methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
CID 44427156
3-Cyclobutyl-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44438839

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337741) is 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HXYZVCWSHYGZBD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28/h3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 472.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).