(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline — IUPAC name, SMILES, InChIKey & properties

Name: (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 159683472) has the molecular formula C75H59Br2F6N9O8S and a molecular weight of 1520.21 g/mol. Its IUPAC name is (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name	(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
PubChem CID	159683472
Molecular Formula	C75H59Br2F6N9O8S
Molecular Weight	1520.21 g/mol
Exact Mass	1517.25
IUPAC Name	(E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
SMILES	C/C(=C\Br)C(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/Br)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12
InChI	InChI=1S/C27H21F2N3O3S.C24H18BrF2N3O2.C20H15F2N3O.C4H5BrO2/c1-16-6-8-21(9-7-16)36(33,34)32-15-24(22-12-19(28)13-25(29)26(22)35-2)23-11-18(14-31-27(23)32)17-4-3-5-20(30)10-17;1-13(10-25)24(31)30-17-5-3-4-14(6-17)15-7-19-20(12-29-23(19)28-11-15)18-8-16(26)9-21(27)22(18)32-2;1-26-19-15(7-13(21)8-18(19)22)17-10-25-20-16(17)6-12(9-24-20)11-3-2-4-14(23)5-11;1-3(2-5)4(6)7/h3-15H,30H2,1-2H3;3-12H,1-2H3,(H,28,29)(H,30,31);2-10H,23H2,1H3,(H,24,25);2H,1H3,(H,6,7)/b;13-10+;;3-2+
InChIKey	MVMJUQNVGZNACP-SYGWZOSYSA-N
XLogP	18.34
TPSA	255.45 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1520.21
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The IUPAC name of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 159683472) is (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

What is the SMILES notation for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The canonical SMILES for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is C/C(=C\Br)C(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(NC(=O)/C(C)=C/Br)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.

What is the InChIKey of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The InChIKey is MVMJUQNVGZNACP-SYGWZOSYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S.C24H18BrF2N3O2.C20H15F2N3O.C4H5BrO2/c1-16-6-8-21(9-7-16)36(33,34)32-15-24(22-12-19(28)13-25(29)26(22)35-2)23-11-18(14-31-27(23)32)17-4-3-5-20(30)10-17;1-13(10-25)24(31)30-17-5-3-4-14(6-17)15-7-19-20(12-29-23(19)28-11-15)18-8-16(26)9-21(27)22(18)32-2;1-26-19-15(7-13(21)8-18(19)22)17-10-25-20-16(17)6-12(9-24-20)11-3-2-4-14(23)5-11;1-3(2-5)4(6)7/h3-15H,30H2,1-2H3;3-12H,1-2H3,(H,28,29)(H,30,31);2-10H,23H2,1H3,(H,24,25);2H,1H3,(H,6,7)/b;13-10+;;3-2+.

What are the key properties of (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

Where does this data come from?

All data for (E)-3-bromo-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylprop-2-enamide;(E)-3-bromo-2-methylprop-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 159683472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).