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

C29H25FN6O — CID 137111916

IUPAC2-[3-fluoro-5-[2-(5-pyridin-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(-c6ccncc6)cc45)cc23)c1
InChIInChI=1S/C29H25FN6O/c1-36(2)11-12-37-22-14-20(13-21(30)16-22)23-7-10-32-29-24(23)17-27(33-29)28-25-15-19(3-4-26(25)34-35-28)18-5-8-31-9-6-18/h3-10,13-17H,11-12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyBSLBAPZOIUAKKB-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.91
Rot. Bonds7

About 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

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 (PubChem CID 137111916) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137111916
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name2-[3-fluoro-5-[2-(5-pyridin-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(-c6ccncc6)cc45)cc23)c1
InChIInChI=1S/C29H25FN6O/c1-36(2)11-12-37-22-14-20(13-21(30)16-22)23-7-10-32-29-24(23)17-27(33-29)28-25-15-19(3-4-26(25)34-35-28)18-5-8-31-9-6-18/h3-10,13-17H,11-12H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyBSLBAPZOIUAKKB-UHFFFAOYSA-N
XLogP5.91
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(4-methyl-3-pyridinyl)-1H-indazol-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137116375
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-[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
3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
CID 137283179
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-phenylmethoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137038823
5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 137312857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)cc45)cc23)c1.
What is the InChIKey of 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?
The InChIKey is BSLBAPZOIUAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-36(2)11-12-37-22-14-20(13-21(30)16-22)23-7-10-32-29-24(23)17-27(33-29)28-25-15-19(3-4-26(25)34-35-28)18-5-8-31-9-6-18/h3-10,13-17H,11-12H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 492.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137111916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).