4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide

C50H44F2N7O3+ — CID 123637034

IUPAC4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C[n+]5cc(-c6cccc(NC(=O)C=CCN(C)C)c6)cc6c(-c7cc(C)c(F)cc7OC)c[nH]c65)c4F)c3c2)c1
InChIInChI=1S/C50H43F2N7O3/c1-6-46(60)56-36-14-7-11-31(20-36)34-22-40-42(26-54-49(40)53-25-34)38-16-9-13-33(48(38)52)28-59-29-35(32-12-8-15-37(21-32)57-47(61)17-10-18-58(3)4)23-41-43(27-55-50(41)59)39-19-30(2)44(51)24-45(39)62-5/h6-17,19-27,29H,1,18,28H2,2-5H3,(H3,53,54,56,57,60,61)/p+1
InChIKeyJXCBAKJGHILDQO-UHFFFAOYSA-O
MW828.94 g/mol
LogP9.82
Rot. Bonds13

About 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide (PubChem CID 123637034) has the molecular formula C50H44F2N7O3+ and a molecular weight of 828.94 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide
PubChem CID123637034
Molecular FormulaC50H44F2N7O3+
Molecular Weight828.94 g/mol
Exact Mass828.35
IUPAC Name4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C[n+]5cc(-c6cccc(NC(=O)C=CCN(C)C)c6)cc6c(-c7cc(C)c(F)cc7OC)c[nH]c65)c4F)c3c2)c1
InChIInChI=1S/C50H43F2N7O3/c1-6-46(60)56-36-14-7-11-31(20-36)34-22-40-42(26-54-49(40)53-25-34)38-16-9-13-33(48(38)52)28-59-29-35(32-12-8-15-37(21-32)57-47(61)17-10-18-58(3)4)23-41-43(27-55-50(41)59)39-19-30(2)44(51)24-45(39)62-5/h6-17,19-27,29H,1,18,28H2,2-5H3,(H3,53,54,56,57,60,61)/p+1
InChIKeyJXCBAKJGHILDQO-UHFFFAOYSA-O
XLogP9.82
TPSA119.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.94
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide with MolForge

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Related Compounds

(E)-3-[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 155533282
N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 23625458
N-[4-fluoro-3-[6-(2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 76328740
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 81689869
3-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 118709554
N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362072
1-(3-(5-(3-(dimethylcarbamoyl)phenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)-3-(3-phenoxyphenyl)urea
CID 45272932
1-(3-methoxyphenyl)-3-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 76332059
(E)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
CID 155551706
N-[3-[4-(4-benzhydryloxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162647070
1-[4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 168275683
2-[4-[4-(4-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 168285108

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide (CID 123637034) is 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(C[n+]5cc(-c6cccc(NC(=O)C=CCN(C)C)c6)cc6c(-c7cc(C)c(F)cc7OC)c[nH]c65)c4F)c3c2)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide?
The InChIKey is JXCBAKJGHILDQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H43F2N7O3/c1-6-46(60)56-36-14-7-11-31(20-36)34-22-40-42(26-54-49(40)53-25-34)38-16-9-13-33(48(38)52)28-59-29-35(32-12-8-15-37(21-32)57-47(61)17-10-18-58(3)4)23-41-43(27-55-50(41)59)39-19-30(2)44(51)24-45(39)62-5/h6-17,19-27,29H,1,18,28H2,2-5H3,(H3,53,54,56,57,60,61)/p+1.
What are the key properties of 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide?
4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide has a molecular weight of 828.94 g/mol, XLogP of 9.82, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[3-(4-fluoro-2-methoxy-5-methylphenyl)-7-[[2-fluoro-3-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-7-ium-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 123637034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).