benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C37H37FN8O3 — CID 155776441

IUPACbenzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(N5CCCCC5)ccn4)cc3F)c12
InChIInChI=1S/C37H37FN8O3/c38-28-19-25(35(47)42-30-20-26(11-14-40-30)44-16-5-2-6-17-44)9-10-27(28)31-32-33(39)41-15-18-45(32)34(43-31)29-21-37(12-13-37)23-46(29)36(48)49-22-24-7-3-1-4-8-24/h1,3-4,7-11,14-15,18-20,29H,2,5-6,12-13,16-17,21-23H2,(H2,39,41)(H,40,42,47)/t29-/m0/s1
InChIKeyHHKQWELQBIBTKD-LJAQVGFWSA-N
MW660.75 g/mol
LogP6.62
Rot. Bonds7

About benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 155776441) has the molecular formula C37H37FN8O3 and a molecular weight of 660.75 g/mol. Its IUPAC name is benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID155776441
Molecular FormulaC37H37FN8O3
Molecular Weight660.75 g/mol
Exact Mass660.30
IUPAC Namebenzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESNc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(N5CCCCC5)ccn4)cc3F)c12
InChIInChI=1S/C37H37FN8O3/c38-28-19-25(35(47)42-30-20-26(11-14-40-30)44-16-5-2-6-17-44)9-10-27(28)31-32-33(39)41-15-18-45(32)34(43-31)29-21-37(12-13-37)23-46(29)36(48)49-22-24-7-3-1-4-8-24/h1,3-4,7-11,14-15,18-20,29H,2,5-6,12-13,16-17,21-23H2,(H2,39,41)(H,40,42,47)/t29-/m0/s1
InChIKeyHHKQWELQBIBTKD-LJAQVGFWSA-N
XLogP6.62
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Related Compounds

4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038
4-[3-[(1S,6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106457
4-[3-[(1R,6R,8aS)-1-methyl-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106458
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106459
US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
4-[8-amino-3-[(3R)-1-(oxan-4-yl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137649100
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
CID 162672852

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 155776441) is benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is Nc1nccn2c([C@@H]3CC4(CC4)CN3C(=O)OCc3ccccc3)nc(-c3ccc(C(=O)Nc4cc(N5CCCCC5)ccn4)cc3F)c12.
What is the InChIKey of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is HHKQWELQBIBTKD-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H37FN8O3/c38-28-19-25(35(47)42-30-20-26(11-14-40-30)44-16-5-2-6-17-44)9-10-27(28)31-32-33(39)41-15-18-45(32)34(43-31)29-21-37(12-13-37)23-46(29)36(48)49-22-24-7-3-1-4-8-24/h1,3-4,7-11,14-15,18-20,29H,2,5-6,12-13,16-17,21-23H2,(H2,39,41)(H,40,42,47)/t29-/m0/s1.
What are the key properties of benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 660.75 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[8-amino-1-[2-fluoro-4-[(4-piperidin-1-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 155776441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).