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

C26H26FN7O3S — CID 162666021

IUPAC4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5nccs5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C26H26FN7O3S/c1-26(13-37-14-26)24(36)33-8-2-3-16(12-33)22-31-19(20-21(28)29-6-9-34(20)22)17-5-4-15(11-18(17)27)23(35)32-25-30-7-10-38-25/h4-7,9-11,16H,2-3,8,12-14H2,1H3,(H2,28,29)(H,30,32,35)/t16-/m1/s1
InChIKeyKPKSAOIFHVMUDL-MRXNPFEDSA-N
MW535.61 g/mol
LogP3.57
Rot. Bonds5

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

4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 162666021) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)benzamide
PubChem CID162666021
Molecular FormulaC26H26FN7O3S
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide
SMILESCC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5nccs5)cc4F)c4c(N)nccn34)C2)COC1
InChIInChI=1S/C26H26FN7O3S/c1-26(13-37-14-26)24(36)33-8-2-3-16(12-33)22-31-19(20-21(28)29-6-9-34(20)22)17-5-4-15(11-18(17)27)23(35)32-25-30-7-10-38-25/h4-7,9-11,16H,2-3,8,12-14H2,1H3,(H2,28,29)(H,30,32,35)/t16-/m1/s1
InChIKeyKPKSAOIFHVMUDL-MRXNPFEDSA-N
XLogP3.57
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.57
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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)benzamide (CID 162666021) is 4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)benzamide is CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5nccs5)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]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is KPKSAOIFHVMUDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-26(13-37-14-26)24(36)33-8-2-3-16(12-33)22-31-19(20-21(28)29-6-9-34(20)22)17-5-4-15(11-18(17)27)23(35)32-25-30-7-10-38-25/h4-7,9-11,16H,2-3,8,12-14H2,1H3,(H2,28,29)(H,30,32,35)/t16-/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-(1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 535.61 g/mol, XLogP of 3.57, 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]-3-fluoro-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 162666021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).