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

C27H23F6N7O3 — CID 90323797

IUPACmethyl (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
SMILESCOC(=O)N1C[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H23F6N7O3/c1-43-25(42)40-13-16(6-7-18(40)27(31,32)33)23-38-20(21-22(34)36-10-11-39(21)23)14-2-4-15(5-3-14)24(41)37-19-12-17(8-9-35-19)26(28,29)30/h2-5,8-12,16,18H,6-7,13H2,1H3,(H2,34,36)(H,35,37,41)/t16-,18+/m0/s1
InChIKeyYTTPVZDDZOGPSM-FUHWJXTLSA-N
MW607.52 g/mol
LogP5.52
Rot. Bonds4

About 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

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 (PubChem CID 90323797) has the molecular formula C27H23F6N7O3 and a molecular weight of 607.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID90323797
Molecular FormulaC27H23F6N7O3
Molecular Weight607.52 g/mol
Exact Mass607.18
IUPAC Namemethyl (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
SMILESCOC(=O)N1C[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H23F6N7O3/c1-43-25(42)40-13-16(6-7-18(40)27(31,32)33)23-38-20(21-22(34)36-10-11-39(21)23)14-2-4-15(5-3-14)24(41)37-19-12-17(8-9-35-19)26(28,29)30/h2-5,8-12,16,18H,6-7,13H2,1H3,(H2,34,36)(H,35,37,41)/t16-,18+/m0/s1
InChIKeyYTTPVZDDZOGPSM-FUHWJXTLSA-N
XLogP5.52
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
benzyl 5-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
CID 90303860
4-[3-[(1R,6R,8aS)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77106862
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
4-[8-amino-3-[(3R)-3-(propanoylamino)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144509992
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-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222837
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-[(1R,3R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223028
2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclopentyl]acetic acid
CID 145114131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YTTPVZDDZOGPSM-FUHWJXTLSA-N. The full InChI is InChI=1S/C27H23F6N7O3/c1-43-25(42)40-13-16(6-7-18(40)27(31,32)33)23-38-20(21-22(34)36-10-11-39(21)23)14-2-4-15(5-3-14)24(41)37-19-12-17(8-9-35-19)26(28,29)30/h2-5,8-12,16,18H,6-7,13H2,1H3,(H2,34,36)(H,35,37,41)/t16-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.52 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90323797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).