4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid

C38H39F3N6O5 — CID 118093958

IUPAC4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(CCn2c(NCc3ccccc3)nc3c(Oc4ccccc4)c(-c4cn(C)c(=O)c5[nH]ccc45)ccc32)C[C@H](C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N6O3.C2HF3O2/c1-24-21-41(22-25(2)44-24)18-19-42-31-15-14-29(30-23-40(3)35(43)32-28(30)16-17-37-32)34(45-27-12-8-5-9-13-27)33(31)39-36(42)38-20-26-10-6-4-7-11-26;3-2(4,5)1(6)7/h4-17,23-25,37H,18-22H2,1-3H3,(H,38,39);(H,6,7)/t24-,25+;
InChIKeyQJSVSGWHEVQPLA-GMFOKBBGSA-N
MW716.76 g/mol
LogP7.03
Rot. Bonds9

About 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid

4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 118093958) has the molecular formula C38H39F3N6O5 and a molecular weight of 716.76 g/mol. Its IUPAC name is 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid
PubChem CID118093958
Molecular FormulaC38H39F3N6O5
Molecular Weight716.76 g/mol
Exact Mass716.29
IUPAC Name4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(CCn2c(NCc3ccccc3)nc3c(Oc4ccccc4)c(-c4cn(C)c(=O)c5[nH]ccc45)ccc32)C[C@H](C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H38N6O3.C2HF3O2/c1-24-21-41(22-25(2)44-24)18-19-42-31-15-14-29(30-23-40(3)35(43)32-28(30)16-17-37-32)34(45-27-12-8-5-9-13-27)33(31)39-36(42)38-20-26-10-6-4-7-11-26;3-2(4,5)1(6)7/h4-17,23-25,37H,18-22H2,1-3H3,(H,38,39);(H,6,7)/t24-,25+;
InChIKeyQJSVSGWHEVQPLA-GMFOKBBGSA-N
XLogP7.03
TPSA126.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid (CID 118093958) is 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid is C[C@@H]1CN(CCn2c(NCc3ccccc3)nc3c(Oc4ccccc4)c(-c4cn(C)c(=O)c5[nH]ccc45)ccc32)C[C@H](C)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is QJSVSGWHEVQPLA-GMFOKBBGSA-N. The full InChI is InChI=1S/C36H38N6O3.C2HF3O2/c1-24-21-41(22-25(2)44-24)18-19-42-31-15-14-29(30-23-40(3)35(43)32-28(30)16-17-37-32)34(45-27-12-8-5-9-13-27)33(31)39-36(42)38-20-26-10-6-4-7-11-26;3-2(4,5)1(6)7/h4-17,23-25,37H,18-22H2,1-3H3,(H,38,39);(H,6,7)/t24-,25+;.
What are the key properties of 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid?
4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 716.76 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-4-phenoxybenzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).