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

C31H31F3N6O7 — CID 174213111

IUPACmethyl 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
SMILESCOC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c2c(ccn2CC2CNCCO2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O5.C2HF3O2/c1-29(2)22-23(29)27(37)34(26(22)36)12-16-8-21-24(31-15-32-35(21)13-16)20-10-18(28(38)39-3)9-17-4-6-33(25(17)20)14-19-11-30-5-7-40-19;3-2(4,5)1(6)7/h4,6,8-10,13,15,19,22-23,30H,5,7,11-12,14H2,1-3H3;(H,6,7)
InChIKeySBYSBOYVNPONLQ-UHFFFAOYSA-N
MW656.62 g/mol
LogP2.90
Rot. Bonds6

About 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

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 (PubChem CID 174213111) has the molecular formula C31H31F3N6O7 and a molecular weight of 656.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID174213111
Molecular FormulaC31H31F3N6O7
Molecular Weight656.62 g/mol
Exact Mass656.22
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c2c(ccn2CC2CNCCO2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O5.C2HF3O2/c1-29(2)22-23(29)27(37)34(26(22)36)12-16-8-21-24(31-15-32-35(21)13-16)20-10-18(28(38)39-3)9-17-4-6-33(25(17)20)14-19-11-30-5-7-40-19;3-2(4,5)1(6)7/h4,6,8-10,13,15,19,22-23,30H,5,7,11-12,14H2,1-3H3;(H,6,7)
InChIKeySBYSBOYVNPONLQ-UHFFFAOYSA-N
XLogP2.90
TPSA157.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(-c2ncnn3cc(CN4C(=O)C5C(C4=O)C5(C)C)cc23)c2c(ccn2CC2CNCCO2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SBYSBOYVNPONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5.C2HF3O2/c1-29(2)22-23(29)27(37)34(26(22)36)12-16-8-21-24(31-15-32-35(21)13-16)20-10-18(28(38)39-3)9-17-4-6-33(25(17)20)14-19-11-30-5-7-40-19;3-2(4,5)1(6)7/h4,6,8-10,13,15,19,22-23,30H,5,7,11-12,14H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 656.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174213111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).