(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one

C23H27F3N4O2 — CID 143031904

IUPAC(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
SMILESCC[C@@]12CNCCN1C(=O)c1c(C(F)(F)F)cc(Nc3ccc(C)nc3OC(C)C)cc12
InChIInChI=1S/C23H27F3N4O2/c1-5-22-12-27-8-9-30(22)21(31)19-16(22)10-15(11-17(19)23(24,25)26)29-18-7-6-14(4)28-20(18)32-13(2)3/h6-7,10-11,13,27,29H,5,8-9,12H2,1-4H3/t22-/m0/s1
InChIKeyWPBZAFXMENSJEO-QFIPXVFZSA-N
MW448.49 g/mol
LogP4.60
Rot. Bonds5

About (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one

(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one (PubChem CID 143031904) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
PubChem CID143031904
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
SMILESCC[C@@]12CNCCN1C(=O)c1c(C(F)(F)F)cc(Nc3ccc(C)nc3OC(C)C)cc12
InChIInChI=1S/C23H27F3N4O2/c1-5-22-12-27-8-9-30(22)21(31)19-16(22)10-15(11-17(19)23(24,25)26)29-18-7-6-14(4)28-20(18)32-13(2)3/h6-7,10-11,13,27,29H,5,8-9,12H2,1-4H3/t22-/m0/s1
InChIKeyWPBZAFXMENSJEO-QFIPXVFZSA-N
XLogP4.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one with MolForge

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Related Compounds

N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408059
N-[3-[6-[(1S)-1-cyanoethoxy]-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90408138
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90409412
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90442606
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461225
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]benzamide
CID 90461389
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
CID 90461515
2-(1,1-difluoroethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 117609565
2-ethyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
CID 138671569
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 138671910
US10899772, Example 13
CID 142501031
US10899772, Example 11
CID 142501096

Frequently Asked Questions

What is the IUPAC name of (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The IUPAC name of (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one (CID 143031904) is (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one.
What is the SMILES notation for (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The canonical SMILES for (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one is CC[C@@]12CNCCN1C(=O)c1c(C(F)(F)F)cc(Nc3ccc(C)nc3OC(C)C)cc12.
What is the InChIKey of (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
The InChIKey is WPBZAFXMENSJEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-5-22-12-27-8-9-30(22)21(31)19-16(22)10-15(11-17(19)23(24,25)26)29-18-7-6-14(4)28-20(18)32-13(2)3/h6-7,10-11,13,27,29H,5,8-9,12H2,1-4H3/t22-/m0/s1.
What are the key properties of (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one?
(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one has a molecular weight of 448.49 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one is sourced from PubChem (CID 143031904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).