4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide

C27H25FN8O3S — CID 162651029

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide (PubChem CID 162651029) has the molecular formula C27H25FN8O3S and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide
• PubChem CID: 162651029
• Molecular Formula: C27H25FN8O3S
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.18
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ncc(C#N)s5)cc4F)c4c(N)nccn34)C2)COC1
• InChI: InChI=1S/C27H25FN8O3S/c1-27(13-39-14-27)25(38)35-7-2-3-16(12-35)23-33-20(21-22(30)31-6-8-36(21)23)18-5-4-15(9-19(18)28)24(37)34-26-32-11-17(10-29)40-26/h4-6,8-9,11,16H,2-3,7,12-14H2,1H3,(H2,30,31)(H,32,34,37)/t16-/m1/s1
• InChIKey: XPHVBDPBUXYJBS-MRXNPFEDSA-N
• XLogP: 3.44
• TPSA: 151.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide (CID 162651029) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide?

The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5ncc(C#N)s5)cc4F)c4c(N)nccn34)C2)COC1.

What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide?

The InChIKey is XPHVBDPBUXYJBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25FN8O3S/c1-27(13-39-14-27)25(38)35-7-2-3-16(12-35)23-33-20(21-22(30)31-6-8-36(21)23)18-5-4-15(9-19(18)28)24(37)34-26-32-11-17(10-29)40-26/h4-6,8-9,11,16H,2-3,7,12-14H2,1H3,(H2,30,31)(H,32,34,37)/t16-/m1/s1.

What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide?

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide has a molecular weight of 560.62 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 162651029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).