6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H27F3N6O3 — CID 170961625

IUPAC6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(F)(F)F)cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C28H27F3N6O3/c1-27(2)21-22(27)26(39)36(25(21)38)11-15-7-20-23(33-14-34-37(20)12-15)19-9-17(28(29,30)31)8-16-3-5-35(24(16)19)13-18-10-32-4-6-40-18/h3,5,7-9,12,14,18,21-22,32H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1
InChIKeyCDRXJQAVAKTILV-XTWGIRIWSA-N
MW552.56 g/mol
LogP3.50
Rot. Bonds5

About 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170961625) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID170961625
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(F)(F)F)cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21
InChIInChI=1S/C28H27F3N6O3/c1-27(2)21-22(27)26(39)36(25(21)38)11-15-7-20-23(33-14-34-37(20)12-15)19-9-17(28(29,30)31)8-16-3-5-35(24(16)19)13-18-10-32-4-6-40-18/h3,5,7-9,12,14,18,21-22,32H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1
InChIKeyCDRXJQAVAKTILV-XTWGIRIWSA-N
XLogP3.50
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-nitroindol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961292
methyl 7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 174213111
methyl 1-(morpholin-2-ylmethyl)-7-[6-[(3,3,4-trimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]indole-5-carboxylate
CID 170961397
3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
CID 170961428
2-[[4-[5-chloro-1-(morpholin-2-ylmethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,7-dihydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 174208335
[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 174211843
3-[[4-[5-chloro-3-methyl-2-(piperidin-3-ylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961479
3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 170961382
3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 174207971
3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
CID 170961296

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170961625) is 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(C(F)(F)F)cc6ccn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21.
What is the InChIKey of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CDRXJQAVAKTILV-XTWGIRIWSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-27(2)21-22(27)26(39)36(25(21)38)11-15-7-20-23(33-14-34-37(20)12-15)19-9-17(28(29,30)31)8-16-3-5-35(24(16)19)13-18-10-32-4-6-40-18/h3,5,7-9,12,14,18,21-22,32H,4,6,10-11,13H2,1-2H3/t18-,21?,22?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 552.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[[4-[1-[[(2S)-morpholin-2-yl]methyl]-5-(trifluoromethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170961625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).