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

C29H29F3N7O3+ — CID 89389345

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

4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide (PubChem CID 89389345) has the molecular formula C29H29F3N7O3+ and a molecular weight of 580.59 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide
• PubChem CID: 89389345
• Molecular Formula: C29H29F3N7O3+
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.23
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide
• SMILES: CC1(C(=O)N2CCC[C@@H](C3=C4C=NC=C[N+]4(N)C(c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)=N3)C2)COC1
• InChI: InChI=1S/C29H28F3N7O3/c1-29(15-42-16-29)28(41)38-9-2-3-19(14-38)24-22-13-34-8-10-39(22,33)26(37-24)20-5-4-18(11-21(20)30)27(40)36-23-12-17(25(31)32)6-7-35-23/h4-8,10-13,19,25H,2-3,9,14-16,33H2,1H3/p+1/t19-,39?/m1/s1
• InChIKey: WAGINPXAENBYTR-PCINMDLYSA-O
• XLogP: 3.90
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide (CID 89389345) is 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide.

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

The canonical SMILES for 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](C3=C4C=NC=C[N+]4(N)C(c4ccc(C(=O)Nc5cc(C(F)F)ccn5)cc4F)=N3)C2)COC1.

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

The InChIKey is WAGINPXAENBYTR-PCINMDLYSA-O. The full InChI is InChI=1S/C29H28F3N7O3/c1-29(15-42-16-29)28(41)38-9-2-3-19(14-38)24-22-13-34-8-10-39(22,33)26(37-24)20-5-4-18(11-21(20)30)27(40)36-23-12-17(25(31)32)6-7-35-23/h4-8,10-13,19,25H,2-3,9,14-16,33H2,1H3/p+1/t19-,39?/m1/s1.

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

4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 580.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(difluoromethyl)-2-pyridinyl]-3-fluorobenzamide is sourced from PubChem (CID 89389345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).