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

C31H34FN7O4 — CID 71226094

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide
SMILESCCCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIInChI=1S/C31H34FN7O4/c1-3-13-43-21-8-9-34-24(15-21)36-29(40)19-6-7-22(23(32)14-19)25-26-27(33)35-10-12-39(26)28(37-25)20-5-4-11-38(16-20)30(41)31(2)17-42-18-31/h6-10,12,14-15,20H,3-5,11,13,16-18H2,1-2H3,(H2,33,35)(H,34,36,40)/t20-/m1/s1
InChIKeyKNMKHQCMZSGXEO-HXUWFJFHSA-N
MW587.66 g/mol
LogP4.30
Rot. Bonds8

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

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide (PubChem CID 71226094) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide
PubChem CID71226094
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide
SMILESCCCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIInChI=1S/C31H34FN7O4/c1-3-13-43-21-8-9-34-24(15-21)36-29(40)19-6-7-22(23(32)14-19)25-26-27(33)35-10-12-39(26)28(37-25)20-5-4-11-38(16-20)30(41)31(2)17-42-18-31/h6-10,12,14-15,20H,3-5,11,13,16-18H2,1-2H3,(H2,33,35)(H,34,36,40)/t20-/m1/s1
InChIKeyKNMKHQCMZSGXEO-HXUWFJFHSA-N
XLogP4.30
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.30
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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide (CID 71226094) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide.
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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide is CCCOc1ccnc(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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide?
The InChIKey is KNMKHQCMZSGXEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-3-13-43-21-8-9-34-24(15-21)36-29(40)19-6-7-22(23(32)14-19)25-26-27(33)35-10-12-39(26)28(37-25)20-5-4-11-38(16-20)30(41)31(2)17-42-18-31/h6-10,12,14-15,20H,3-5,11,13,16-18H2,1-2H3,(H2,33,35)(H,34,36,40)/t20-/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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide?
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide has a molecular weight of 587.66 g/mol, XLogP of 4.30, 8 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]-3-fluoro-N-(4-propoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 71226094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).