3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol

C30H25FN6O — CID 137111725

IUPAC3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C30H25FN6O/c31-22-10-20(11-23(38)13-22)24-5-6-33-30-25(24)14-28(34-30)29-26-12-19(3-4-27(26)35-36-29)21-9-18(15-32-16-21)17-37-7-1-2-8-37/h3-6,9-16,38H,1-2,7-8,17H2,(H,33,34)(H,35,36)
InChIKeyXYHXMOOWUNMODR-UHFFFAOYSA-N
MW504.57 g/mol
LogP6.28
Rot. Bonds5

About 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol (PubChem CID 137111725) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol
PubChem CID137111725
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol
SMILESOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C30H25FN6O/c31-22-10-20(11-23(38)13-22)24-5-6-33-30-25(24)14-28(34-30)29-26-12-19(3-4-27(26)35-36-29)21-9-18(15-32-16-21)17-37-7-1-2-8-37/h3-6,9-16,38H,1-2,7-8,17H2,(H,33,34)(H,35,36)
InChIKeyXYHXMOOWUNMODR-UHFFFAOYSA-N
XLogP6.28
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol with MolForge

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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
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
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-(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 46880136
3-[7-[2-methyl-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 46880137
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol (CID 137111725) is 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol is Oc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?
The InChIKey is XYHXMOOWUNMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c31-22-10-20(11-23(38)13-22)24-5-6-33-30-25(24)14-28(34-30)29-26-12-19(3-4-27(26)35-36-29)21-9-18(15-32-16-21)17-37-7-1-2-8-37/h3-6,9-16,38H,1-2,7-8,17H2,(H,33,34)(H,35,36).
What are the key properties of 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?
3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol has a molecular weight of 504.57 g/mol, XLogP of 6.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol is sourced from PubChem (CID 137111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).