1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride

C55H55ClF2N8O6 — CID 160568851

About 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride (PubChem CID 160568851) has the molecular formula C55H55ClF2N8O6 and a molecular weight of 997.54 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride
• PubChem CID: 160568851
• Molecular Formula: C55H55ClF2N8O6
• Molecular Weight: 997.54 g/mol
• Exact Mass: 996.39
• IUPAC Name: 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccn23)C1.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCNC4)n4ccncc34)cc2)c1F
• InChI: InChI=1S/C27H25FN4O3.C24H23FN4O2.C3H3ClO.CH4/c1-3-24(33)31-14-5-6-19(17-31)27-30-26(21-16-29-13-15-32(21)27)18-9-11-20(12-10-18)35-23-8-4-7-22(34-2)25(23)28;1-30-20-5-2-6-21(22(20)25)31-18-9-7-16(8-10-18)23-19-15-27-12-13-29(19)24(28-23)17-4-3-11-26-14-17;1-2-3(4)5;/h3-4,7-13,15-16,19H,1,5-6,14,17H2,2H3;2,5-10,12-13,15,17,26H,3-4,11,14H2,1H3;2H,1H2;1H4/t19-;17-;;/m11../s1
• InChIKey: RAHCBPSGZJZJSA-UDVSTYJBSA-N
• XLogP: 11.61
• TPSA: 146.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.54
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?

The IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride (CID 160568851) is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride.

What is the SMILES notation for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?

The canonical SMILES for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cnccn23)C1.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCNC4)n4ccncc34)cc2)c1F.

What is the InChIKey of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?

The InChIKey is RAHCBPSGZJZJSA-UDVSTYJBSA-N. The full InChI is InChI=1S/C27H25FN4O3.C24H23FN4O2.C3H3ClO.CH4/c1-3-24(33)31-14-5-6-19(17-31)27-30-26(21-16-29-13-15-32(21)27)18-9-11-20(12-10-18)35-23-8-4-7-22(34-2)25(23)28;1-30-20-5-2-6-21(22(20)25)31-18-9-7-16(8-10-18)23-19-15-27-12-13-29(19)24(28-23)17-4-3-11-26-14-17;1-2-3(4)5;/h3-4,7-13,15-16,19H,1,5-6,14,17H2,2H3;2,5-10,12-13,15,17,26H,3-4,11,14H2,1H3;2H,1H2;1H4/t19-;17-;;/m11../s1.

What are the key properties of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride?

1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride has a molecular weight of 997.54 g/mol, XLogP of 11.61, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 160568851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).