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

C30H32FN7O4 — CID 162661097

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethoxy-2-pyridinyl)-3-fluorobenzamide
SMILESCCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIInChI=1S/C30H32FN7O4/c1-3-42-20-8-9-33-23(14-20)35-28(39)18-6-7-21(22(31)13-18)24-25-26(32)34-10-12-38(25)27(36-24)19-5-4-11-37(15-19)29(40)30(2)16-41-17-30/h6-10,12-14,19H,3-5,11,15-17H2,1-2H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyLLZOFGDSOOWNPY-LJQANCHMSA-N
MW573.63 g/mol
LogP3.91
Rot. Bonds7

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethoxy-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-ethoxy-2-pyridinyl)-3-fluorobenzamide (PubChem CID 162661097) has the molecular formula C30H32FN7O4 and a molecular weight of 573.63 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-ethoxy-2-pyridinyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethoxy-2-pyridinyl)-3-fluorobenzamide
PubChem CID162661097
Molecular FormulaC30H32FN7O4
Molecular Weight573.63 g/mol
Exact Mass573.25
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethoxy-2-pyridinyl)-3-fluorobenzamide
SMILESCCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIInChI=1S/C30H32FN7O4/c1-3-42-20-8-9-33-23(14-20)35-28(39)18-6-7-21(22(31)13-18)24-25-26(32)34-10-12-38(25)27(36-24)19-5-4-11-37(15-19)29(40)30(2)16-41-17-30/h6-10,12-14,19H,3-5,11,15-17H2,1-2H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyLLZOFGDSOOWNPY-LJQANCHMSA-N
XLogP3.91
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-ethoxy-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-ethoxy-2-pyridinyl)-3-fluorobenzamide (CID 162661097) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethoxy-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-ethoxy-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-ethoxy-2-pyridinyl)-3-fluorobenzamide is CCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1.
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-ethoxy-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is LLZOFGDSOOWNPY-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32FN7O4/c1-3-42-20-8-9-33-23(14-20)35-28(39)18-6-7-21(22(31)13-18)24-25-26(32)34-10-12-38(25)27(36-24)19-5-4-11-37(15-19)29(40)30(2)16-41-17-30/h6-10,12-14,19H,3-5,11,15-17H2,1-2H3,(H2,32,34)(H,33,35,39)/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-ethoxy-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-ethoxy-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 573.63 g/mol, XLogP of 3.91, 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-ethoxy-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 162661097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).