3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid

C30H30F3N7O5 — CID 121455860

IUPAC3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CC(C(=O)O)C3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C30H30F3N7O5/c1-15-14-45-22(13-40(15)19-9-17(10-19)29(42)43)27-38-24(25-26(34)36-7-8-39(25)27)20-4-3-16(11-21(20)44-2)28(41)37-23-12-18(5-6-35-23)30(31,32)33/h3-8,11-12,15,17,19,22H,9-10,13-14H2,1-2H3,(H2,34,36)(H,42,43)(H,35,37,41)/t15-,17?,19?,22+/m0/s1
InChIKeyZPJQRUJSDQTZJQ-WXUJWYCBSA-N
MW625.61 g/mol
LogP4.28
Rot. Bonds7

About 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid

3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid (PubChem CID 121455860) has the molecular formula C30H30F3N7O5 and a molecular weight of 625.61 g/mol. Its IUPAC name is 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid
PubChem CID121455860
Molecular FormulaC30H30F3N7O5
Molecular Weight625.61 g/mol
Exact Mass625.23
IUPAC Name3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CC(C(=O)O)C3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C30H30F3N7O5/c1-15-14-45-22(13-40(15)19-9-17(10-19)29(42)43)27-38-24(25-26(34)36-7-8-39(25)27)20-4-3-16(11-21(20)44-2)28(41)37-23-12-18(5-6-35-23)30(31,32)33/h3-8,11-12,15,17,19,22H,9-10,13-14H2,1-2H3,(H2,34,36)(H,42,43)(H,35,37,41)/t15-,17?,19?,22+/m0/s1
InChIKeyZPJQRUJSDQTZJQ-WXUJWYCBSA-N
XLogP4.28
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455088
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholine-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121455487
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]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 77107254
4-[3-[(3R,9aR)-8-tert-butyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456415
4-[8-amino-3-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123533163
4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145113760
4-[8-amino-3-[(2R)-4-methylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311530
4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455591
4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311864
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455096
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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283326
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid (CID 121455860) is 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CC(C(=O)O)C3)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ZPJQRUJSDQTZJQ-WXUJWYCBSA-N. The full InChI is InChI=1S/C30H30F3N7O5/c1-15-14-45-22(13-40(15)19-9-17(10-19)29(42)43)27-38-24(25-26(34)36-7-8-39(25)27)20-4-3-16(11-21(20)44-2)28(41)37-23-12-18(5-6-35-23)30(31,32)33/h3-8,11-12,15,17,19,22H,9-10,13-14H2,1-2H3,(H2,34,36)(H,42,43)(H,35,37,41)/t15-,17?,19?,22+/m0/s1.
What are the key properties of 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid?
3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid has a molecular weight of 625.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-2-[8-amino-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121455860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).