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

C28H26FN7O — CID 137033936

IUPAC2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C28H26FN7O/c1-35(2)8-9-37-21-11-18(10-20(29)13-21)27-23-14-26(32-24(23)6-7-30-27)28-22-12-17(4-5-25(22)33-34-28)19-15-31-36(3)16-19/h4-7,10-16,32H,8-9H2,1-3H3,(H,33,34)
InChIKeyIIVAUIUHWFXOBI-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.25
Rot. Bonds7

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

2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137033936) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID137033936
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C28H26FN7O/c1-35(2)8-9-37-21-11-18(10-20(29)13-21)27-23-14-26(32-24(23)6-7-30-27)28-22-12-17(4-5-25(22)33-34-28)19-15-31-36(3)16-19/h4-7,10-16,32H,8-9H2,1-3H3,(H,33,34)
InChIKeyIIVAUIUHWFXOBI-UHFFFAOYSA-N
XLogP5.25
TPSA87.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137033936) is 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is IIVAUIUHWFXOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-35(2)8-9-37-21-11-18(10-20(29)13-21)27-23-14-26(32-24(23)6-7-30-27)28-22-12-17(4-5-25(22)33-34-28)19-15-31-36(3)16-19/h4-7,10-16,32H,8-9H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 495.56 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137033936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).