4-[(2R,5S)-2-[8-amino-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

C32H33F4N7O4 — CID 121455584

IUPAC4-[(2R,5S)-2-[8-amino-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
SMILESC[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20?,23+,31?/m0/s1
InChIKeyXWRQJNKFZWFOAZ-UXJDWXCFSA-N
MW655.65 g/mol
LogP5.58
Rot. Bonds6

About 4-[(2R,5S)-2-[8-amino-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

4-[(2R,5S)-2-[8-amino-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 (PubChem CID 121455584) has the molecular formula C32H33F4N7O4 and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-[(2R,5S)-2-[8-amino-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.

Molecular Properties

Compound Name4-[(2R,5S)-2-[8-amino-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
PubChem CID121455584
Molecular FormulaC32H33F4N7O4
Molecular Weight655.65 g/mol
Exact Mass655.25
IUPAC Name4-[(2R,5S)-2-[8-amino-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
SMILESC[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20?,23+,31?/m0/s1
InChIKeyXWRQJNKFZWFOAZ-UXJDWXCFSA-N
XLogP5.58
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.65
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(2R,5S)-2-[8-amino-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-[8-amino-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?
The IUPAC name of 4-[(2R,5S)-2-[8-amino-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 121455584) is 4-[(2R,5S)-2-[8-amino-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.
What is the SMILES notation for 4-[(2R,5S)-2-[8-amino-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?
The canonical SMILES for 4-[(2R,5S)-2-[8-amino-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 is C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-[(2R,5S)-2-[8-amino-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?
The InChIKey is XWRQJNKFZWFOAZ-UXJDWXCFSA-N. The full InChI is InChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20?,23+,31?/m0/s1.
What are the key properties of 4-[(2R,5S)-2-[8-amino-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?
4-[(2R,5S)-2-[8-amino-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 has a molecular weight of 655.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-[8-amino-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 is sourced from PubChem (CID 121455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).