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

C29H27ClF3N7O4 — CID 162646181

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide (PubChem CID 162646181) has the molecular formula C29H27ClF3N7O4 and a molecular weight of 630.03 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-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide
• PubChem CID: 162646181
• Molecular Formula: C29H27ClF3N7O4
• Molecular Weight: 630.03 g/mol
• Exact Mass: 629.18
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC(F)(F)Cl)ccn5)cc4F)c4c(N)nccn34)C2)COC1
• InChI: InChI=1S/C29H27ClF3N7O4/c1-28(14-43-15-28)27(42)39-9-2-3-17(13-39)25-38-22(23-24(34)36-8-10-40(23)25)19-5-4-16(11-20(19)31)26(41)37-21-12-18(6-7-35-21)44-29(30,32)33/h4-8,10-12,17H,2-3,9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t17-/m1/s1
• InChIKey: LHUWQFXYZQHDNT-QGZVFWFLSA-N
• XLogP: 4.68
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide (CID 162646181) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC(F)(F)Cl)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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide?

The InChIKey is LHUWQFXYZQHDNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClF3N7O4/c1-28(14-43-15-28)27(42)39-9-2-3-17(13-39)25-38-22(23-24(34)36-8-10-40(23)25)19-5-4-16(11-20(19)31)26(41)37-21-12-18(6-7-35-21)44-29(30,32)33/h4-8,10-12,17H,2-3,9,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t17-/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-[chloro(difluoro)methoxy]-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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 630.03 g/mol, XLogP of 4.68, 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-[chloro(difluoro)methoxy]-2-pyridinyl]-3-fluorobenzamide is sourced from PubChem (CID 162646181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).