1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C31H29F5N6O3 — CID 161171335

IUPAC1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Cc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIInChI=1S/C31H29F5N6O3/c1-30(15-45-16-30)29(44)42-14-19(6-7-22(42)26(32)33)28-40-24(25-27(37)39-10-11-41(25)28)18-4-2-17(3-5-18)23(43)13-21-12-20(8-9-38-21)31(34,35)36/h2-5,8-12,19,22,26H,6-7,13-16H2,1H3,(H2,37,39)/t19-,22-/m1/s1
InChIKeyURFHXAXQLKNBDS-DENIHFKCSA-N
MW628.60 g/mol
LogP5.19
Rot. Bonds7

About 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161171335) has the molecular formula C31H29F5N6O3 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID161171335
Molecular FormulaC31H29F5N6O3
Molecular Weight628.60 g/mol
Exact Mass628.22
IUPAC Name1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Cc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1
InChIInChI=1S/C31H29F5N6O3/c1-30(15-45-16-30)29(44)42-14-19(6-7-22(42)26(32)33)28-40-24(25-27(37)39-10-11-41(25)28)18-4-2-17(3-5-18)23(43)13-21-12-20(8-9-38-21)31(34,35)36/h2-5,8-12,19,22,26H,6-7,13-16H2,1H3,(H2,37,39)/t19-,22-/m1/s1
InChIKeyURFHXAXQLKNBDS-DENIHFKCSA-N
XLogP5.19
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222617
(3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 149486328
N-[3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
CID 71222792
4-[8-amino-3-[1-[(3-methyloxetan-3-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78041323
4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123536371
methyl (2R,5S)-5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 90323797
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[3-[(3S,6R)-1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389277
4-[8-amino-3-[(3R,6S)-6-methyl-1-(oxolane-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223015
4-[3-[(6S,8aR)-1,1-dimethyl-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457521
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-[3-[(7S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 161171335) is 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is CC1(C(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Cc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@@H]2C(F)F)COC1.
What is the InChIKey of 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is URFHXAXQLKNBDS-DENIHFKCSA-N. The full InChI is InChI=1S/C31H29F5N6O3/c1-30(15-45-16-30)29(44)42-14-19(6-7-22(42)26(32)33)28-40-24(25-27(37)39-10-11-41(25)28)18-4-2-17(3-5-18)23(43)13-21-12-20(8-9-38-21)31(34,35)36/h2-5,8-12,19,22,26H,6-7,13-16H2,1H3,(H2,37,39)/t19-,22-/m1/s1.
What are the key properties of 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 628.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161171335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).