2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C27H24FN7O — CID 137111788

IUPAC2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)cc45)cc23)c1
InChIInChI=1S/C27H24FN7O/c1-35(2)7-8-36-20-10-17(9-19(28)12-20)21-5-6-29-27-22(21)13-25(32-27)26-23-11-16(18-14-30-31-15-18)3-4-24(23)33-34-26/h3-6,9-15H,7-8H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyYMTDYLSDHMDSOG-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.24
Rot. Bonds7

About 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137111788) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137111788
Molecular FormulaC27H24FN7O
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC Name2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)cc45)cc23)c1
InChIInChI=1S/C27H24FN7O/c1-35(2)7-8-36-20-10-17(9-19(28)12-20)21-5-6-29-27-22(21)13-25(32-27)26-23-11-16(18-14-30-31-15-18)3-4-24(23)33-34-26/h3-6,9-15H,7-8H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyYMTDYLSDHMDSOG-UHFFFAOYSA-N
XLogP5.24
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137111916
1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137302922
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 137111105
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
CID 138603232
2-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137489340
2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137116375
2-[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137488911
2-cyclohexyl-N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 137111744
2-[[5-[3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 138603485
2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137037981
3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
CID 137283179
3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-indazole
CID 137112165

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137111788) is 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YMTDYLSDHMDSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-35(2)7-8-36-20-10-17(9-19(28)12-20)21-5-6-29-27-22(21)13-25(32-27)26-23-11-16(18-14-30-31-15-18)3-4-24(23)33-34-26/h3-6,9-15H,7-8H2,1-2H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 481.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137111788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).