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

C29H27FN8O3 — CID 90311778

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)-3-fluorobenzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H27FN8O3/c1-29(15-41-16-29)28(40)37-9-2-3-19(14-37)26-36-23(24-25(32)34-8-10-38(24)26)20-5-4-18(12-21(20)30)27(39)35-22-11-17(13-31)6-7-33-22/h4-8,10-12,19H,2-3,9,14-16H2,1H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyJZWWXZZALUYFOO-LJQANCHMSA-N
MW554.59 g/mol
LogP3.38
Rot. Bonds5

About 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-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-cyano-2-pyridinyl)-3-fluorobenzamide (PubChem CID 90311778) has the molecular formula C29H27FN8O3 and a molecular weight of 554.59 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-cyano-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-cyano-2-pyridinyl)-3-fluorobenzamide
PubChem CID90311778
Molecular FormulaC29H27FN8O3
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)-3-fluorobenzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C29H27FN8O3/c1-29(15-41-16-29)28(40)37-9-2-3-19(14-37)26-36-23(24-25(32)34-8-10-38(24)26)20-5-4-18(12-21(20)30)27(39)35-22-11-17(13-31)6-7-33-22/h4-8,10-12,19H,2-3,9,14-16H2,1H3,(H2,32,34)(H,33,35,39)/t19-/m1/s1
InChIKeyJZWWXZZALUYFOO-LJQANCHMSA-N
XLogP3.38
TPSA151.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.38
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-cyano-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-cyano-2-pyridinyl)-3-fluorobenzamide (CID 90311778) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-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-cyano-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-cyano-2-pyridinyl)-3-fluorobenzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)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-cyano-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is JZWWXZZALUYFOO-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN8O3/c1-29(15-41-16-29)28(40)37-9-2-3-19(14-37)26-36-23(24-25(32)34-8-10-38(24)26)20-5-4-18(12-21(20)30)27(39)35-22-11-17(13-31)6-7-33-22/h4-8,10-12,19H,2-3,9,14-16H2,1H3,(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-cyano-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-cyano-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 554.59 g/mol, XLogP of 3.38, 5 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-cyano-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 90311778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).