4-[(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]-1-methylcyclohexane-1-carboxylic acid

C33H36F3N7O5 — CID 121461221

IUPAC4-[(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]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C33H36F3N7O5/c1-18-17-48-24(16-43(18)21-6-9-32(2,10-7-21)31(45)46)29-41-26(27-28(37)39-12-13-42(27)29)22-5-4-19(14-23(22)47-3)30(44)40-25-15-20(8-11-38-25)33(34,35)36/h4-5,8,11-15,18,21,24H,6-7,9-10,16-17H2,1-3H3,(H2,37,39)(H,45,46)(H,38,40,44)/t18-,21?,24+,32?/m0/s1
InChIKeyRARKBXRXKJAFRY-JGUZXXMVSA-N
MW667.69 g/mol
LogP5.45
Rot. Bonds7

About 4-[(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]-1-methylcyclohexane-1-carboxylic acid

4-[(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]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121461221) has the molecular formula C33H36F3N7O5 and a molecular weight of 667.69 g/mol. Its IUPAC name is 4-[(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]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(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]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121461221
Molecular FormulaC33H36F3N7O5
Molecular Weight667.69 g/mol
Exact Mass667.27
IUPAC Name4-[(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]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)[C@@H](C)CO2)n2ccnc(N)c12
InChIInChI=1S/C33H36F3N7O5/c1-18-17-48-24(16-43(18)21-6-9-32(2,10-7-21)31(45)46)29-41-26(27-28(37)39-12-13-42(27)29)22-5-4-19(14-23(22)47-3)30(44)40-25-15-20(8-11-38-25)33(34,35)36/h4-5,8,11-15,18,21,24H,6-7,9-10,16-17H2,1-3H3,(H2,37,39)(H,45,46)(H,38,40,44)/t18-,21?,24+,32?/m0/s1
InChIKeyRARKBXRXKJAFRY-JGUZXXMVSA-N
XLogP5.45
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[(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]-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-methoxy-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-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121461221) is 4-[(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]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(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]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(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]-1-methylcyclohexane-1-carboxylic acid is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3CCC(C)(C(=O)O)CC3)[C@@H](C)CO2)n2ccnc(N)c12.
What is the InChIKey of 4-[(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]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is RARKBXRXKJAFRY-JGUZXXMVSA-N. The full InChI is InChI=1S/C33H36F3N7O5/c1-18-17-48-24(16-43(18)21-6-9-32(2,10-7-21)31(45)46)29-41-26(27-28(37)39-12-13-42(27)29)22-5-4-19(14-23(22)47-3)30(44)40-25-15-20(8-11-38-25)33(34,35)36/h4-5,8,11-15,18,21,24H,6-7,9-10,16-17H2,1-3H3,(H2,37,39)(H,45,46)(H,38,40,44)/t18-,21?,24+,32?/m0/s1.
What are the key properties of 4-[(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]-1-methylcyclohexane-1-carboxylic acid?
4-[(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]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 667.69 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121461221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).