(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine

C33H33F3N6O — CID 162624203

IUPAC(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine
SMILESC[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)cc2)C[C@H](C)O1
InChIInChI=1S/C33H33F3N6O/c1-19-16-42(17-20(2)43-19)18-22-9-7-21(8-10-22)11-12-27-30-28(40-39-27)14-13-26-29(30)23-5-3-4-6-24(23)31(38-26)25-15-37-41-32(25)33(34,35)36/h7-15,19-20H,3-6,16-18H2,1-2H3,(H,37,41)(H,39,40)/b12-11+/t19-,20+
InChIKeyJLPFNFUWMPLWCG-APMBYPPYSA-N
MW586.66 g/mol
LogP7.18
Rot. Bonds5

About (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine

(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine (PubChem CID 162624203) has the molecular formula C33H33F3N6O and a molecular weight of 586.66 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine
PubChem CID162624203
Molecular FormulaC33H33F3N6O
Molecular Weight586.66 g/mol
Exact Mass586.27
IUPAC Name(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine
SMILESC[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)cc2)C[C@H](C)O1
InChIInChI=1S/C33H33F3N6O/c1-19-16-42(17-20(2)43-19)18-22-9-7-21(8-10-22)11-12-27-30-28(40-39-27)14-13-26-29(30)23-5-3-4-6-24(23)31(38-26)25-15-37-41-32(25)33(34,35)36/h7-15,19-20H,3-6,16-18H2,1-2H3,(H,37,41)(H,39,40)/b12-11+/t19-,20+
InChIKeyJLPFNFUWMPLWCG-APMBYPPYSA-N
XLogP7.18
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine (CID 162624203) is (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine is C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)cc2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine?
The InChIKey is JLPFNFUWMPLWCG-APMBYPPYSA-N. The full InChI is InChI=1S/C33H33F3N6O/c1-19-16-42(17-20(2)43-19)18-22-9-7-21(8-10-22)11-12-27-30-28(40-39-27)14-13-26-29(30)23-5-3-4-6-24(23)31(38-26)25-15-37-41-32(25)33(34,35)36/h7-15,19-20H,3-6,16-18H2,1-2H3,(H,37,41)(H,39,40)/b12-11+/t19-,20+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine?
(2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine has a molecular weight of 586.66 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[[4-[(E)-2-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethenyl]phenyl]methyl]morpholine is sourced from PubChem (CID 162624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).