2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H22F3N5O2 — CID 146621464

IUPAC2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccncc3)nc3c2ccn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O2/c1-36-13-10-21-24(16-23(35-26(21)36)17-8-11-32-12-9-17)33-20-6-7-25(38-2)22(15-20)27(37)34-19-5-3-4-18(14-19)28(29,30)31/h3-16H,1-2H3,(H,33,35)(H,34,37)
InChIKeyVGZHBBQHRUYUMH-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.66
Rot. Bonds6

About 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621464) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146621464
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccncc3)nc3c2ccn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N5O2/c1-36-13-10-21-24(16-23(35-26(21)36)17-8-11-32-12-9-17)33-20-6-7-25(38-2)22(15-20)27(37)34-19-5-3-4-18(14-19)28(29,30)31/h3-16H,1-2H3,(H,33,35)(H,34,37)
InChIKeyVGZHBBQHRUYUMH-UHFFFAOYSA-N
XLogP6.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(1-methyl-6-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555658
6-(4-methoxyphenyl)-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801357
5-(ethylamino)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622236
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1110985
2-methoxy-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860867
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829955
2-methoxy-N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]benzamide
CID 46276156
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547
N-isoquinolin-4-yl-2-methoxy-5-(trifluoromethyl)benzamide
CID 166085769
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621464) is 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(Nc2cc(-c3ccncc3)nc3c2ccn3C)cc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VGZHBBQHRUYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-36-13-10-21-24(16-23(35-26(21)36)17-8-11-32-12-9-17)33-20-6-7-25(38-2)22(15-20)27(37)34-19-5-3-4-18(14-19)28(29,30)31/h3-16H,1-2H3,(H,33,35)(H,34,37).
What are the key properties of 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 517.51 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1-methyl-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).