3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

C33H25FN6O — CID 137111860

IUPAC3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40)
InChIKeyUXBOWKZMOPBYLN-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.97
Rot. Bonds7

About 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol

3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (PubChem CID 137111860) has the molecular formula C33H25FN6O and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
PubChem CID137111860
Molecular FormulaC33H25FN6O
Molecular Weight540.60 g/mol
Exact Mass540.21
IUPAC Name3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40)
InChIKeyUXBOWKZMOPBYLN-UHFFFAOYSA-N
XLogP6.97
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Torkinib
CID 135565635
4-(2-amino-4-ethyl-5-(1H-indazol-5-yl)-3-pyridyl)phenol
CID 122531786
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
3-ethyl-4-[3-(1H-imidazol-2-yl)-1H-indazol-6-yl]phenol
CID 137645020
3-hydroxybenzaldehyde (8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone
CID 9566753
3-hydroxybenzaldehyde (8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone
CID 9567177

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The IUPAC name of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol (CID 137111860) is 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol.
What is the SMILES notation for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The canonical SMILES for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is Oc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
The InChIKey is UXBOWKZMOPBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN6O/c34-25-11-23(12-26(41)14-25)27-8-9-37-33-28(27)15-31(38-33)32-29-13-22(6-7-30(29)39-40-32)24-10-21(18-36-19-24)17-35-16-20-4-2-1-3-5-20/h1-15,18-19,35,41H,16-17H2,(H,37,38)(H,39,40).
What are the key properties of 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol?
3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol has a molecular weight of 540.60 g/mol, XLogP of 6.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenol is sourced from PubChem (CID 137111860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).