methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C26H23F3N4O3 — CID 76903078

IUPACmethyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-15-6-7-20(32-23(34)9-16-4-3-5-19(8-16)26(27,28)29)11-18(15)13-30-21-10-17-12-22(25(35)36-2)33-24(17)31-14-21/h3-8,10-12,14,30H,9,13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyMHQAAPSKFBCCSS-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.47
Rot. Bonds7

About methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 76903078) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID76903078
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Namemethyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C26H23F3N4O3/c1-15-6-7-20(32-23(34)9-16-4-3-5-19(8-16)26(27,28)29)11-18(15)13-30-21-10-17-12-22(25(35)36-2)33-24(17)31-14-21/h3-8,10-12,14,30H,9,13H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyMHQAAPSKFBCCSS-UHFFFAOYSA-N
XLogP5.47
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Methyl 5-[2-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58564713
Methyl 5-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylbenzamido]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68799169
methyl 5-[[5-(1H-indole-5-carbonylamino)-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900625
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903082
methyl 5-[[2-methyl-5-[(5-methylpyridine-3-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903275
methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903460
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891769
5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 90269481
methyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401438
Azaindole derivative 2
CID 76903081
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 76903078) is methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(NC(=O)Cc4cccc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MHQAAPSKFBCCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-15-6-7-20(32-23(34)9-16-4-3-5-19(8-16)26(27,28)29)11-18(15)13-30-21-10-17-12-22(25(35)36-2)33-24(17)31-14-21/h3-8,10-12,14,30H,9,13H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 76903078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).