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

C23H23F3N6O — CID 155151654

IUPAC(2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
SMILESC[C@@H]1CN(c2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CCO1
InChIInChI=1S/C23H23F3N6O/c1-12-11-32(6-7-33-12)18-8-17-15(9-27-30-17)19-13-4-2-3-5-14(13)20(29-21(18)19)16-10-28-31-22(16)23(24,25)26/h8-10,12H,2-7,11H2,1H3,(H,27,30)(H,28,31)/t12-/m1/s1
InChIKeyJBBOZMBIAGJEBR-GFCCVEGCSA-N
MW456.47 g/mol
LogP4.62
Rot. Bonds2

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

(2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine (PubChem CID 155151654) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine.

Molecular Properties

Compound Name(2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
PubChem CID155151654
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name(2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine
SMILESC[C@@H]1CN(c2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CCO1
InChIInChI=1S/C23H23F3N6O/c1-12-11-32(6-7-33-12)18-8-17-15(9-27-30-17)19-13-4-2-3-5-14(13)20(29-21(18)19)16-10-28-31-22(16)23(24,25)26/h8-10,12H,2-7,11H2,1H3,(H,27,30)(H,28,31)/t12-/m1/s1
InChIKeyJBBOZMBIAGJEBR-GFCCVEGCSA-N
XLogP4.62
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The IUPAC name of (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine (CID 155151654) is (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine.
What is the SMILES notation for (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The canonical SMILES for (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine is C[C@@H]1CN(c2cc3[nH]ncc3c3c4c(c(-c5cn[nH]c5C(F)(F)F)nc23)CCCC4)CCO1.
What is the InChIKey of (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
The InChIKey is JBBOZMBIAGJEBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-12-11-32(6-7-33-12)18-8-17-15(9-27-30-17)19-13-4-2-3-5-14(13)20(29-21(18)19)16-10-28-31-22(16)23(24,25)26/h8-10,12H,2-7,11H2,1H3,(H,27,30)(H,28,31)/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine?
(2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine has a molecular weight of 456.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]morpholine is sourced from PubChem (CID 155151654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).