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

C31H32FN7O4 — CID 71495585

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

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide (PubChem CID 71495585) has the molecular formula C31H32FN7O4 and a molecular weight of 585.64 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-(4-cyclopropyloxy-2-pyridinyl)-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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide
• PubChem CID: 71495585
• Molecular Formula: C31H32FN7O4
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.25
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC6CC6)ccn5)cc4F)c4c(N)nccn34)C2)COC1
• InChI: InChI=1S/C31H32FN7O4/c1-31(16-42-17-31)30(41)38-11-2-3-19(15-38)28-37-25(26-27(33)35-10-12-39(26)28)22-7-4-18(13-23(22)32)29(40)36-24-14-21(8-9-34-24)43-20-5-6-20/h4,7-10,12-14,19-20H,2-3,5-6,11,15-17H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/s1
• InChIKey: SDFINNXRAFPGPH-LJQANCHMSA-N
• XLogP: 4.05
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-cyclopropyloxy-2-pyridinyl)-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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide (CID 71495585) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyloxy-2-pyridinyl)-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-(4-cyclopropyloxy-2-pyridinyl)-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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC6CC6)ccn5)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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide?

The InChIKey is SDFINNXRAFPGPH-LJQANCHMSA-N. The full InChI is InChI=1S/C31H32FN7O4/c1-31(16-42-17-31)30(41)38-11-2-3-19(15-38)28-37-25(26-27(33)35-10-12-39(26)28)22-7-4-18(13-23(22)32)29(40)36-24-14-21(8-9-34-24)43-20-5-6-20/h4,7-10,12-14,19-20H,2-3,5-6,11,15-17H2,1H3,(H2,33,35)(H,34,36,40)/t19-/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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide?

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 585.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 71495585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).