3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile

C20H12BrClFN5O — CID 25031586

IUPAC3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(CNc3n[nH]c4ncccc34)ccc(Br)c2F)c1
InChIInChI=1S/C20H12BrClFN5O/c21-16-4-3-12(10-26-20-15-2-1-5-25-19(15)27-28-20)18(17(16)23)29-14-7-11(9-24)6-13(22)8-14/h1-8H,10H2,(H2,25,26,27,28)
InChIKeySNVBNPREEBORSL-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.79
Rot. Bonds5

About 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile

3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile (PubChem CID 25031586) has the molecular formula C20H12BrClFN5O and a molecular weight of 472.71 g/mol. Its IUPAC name is 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
PubChem CID25031586
Molecular FormulaC20H12BrClFN5O
Molecular Weight472.71 g/mol
Exact Mass470.99
IUPAC Name3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(CNc3n[nH]c4ncccc34)ccc(Br)c2F)c1
InChIInChI=1S/C20H12BrClFN5O/c21-16-4-3-12(10-26-20-15-2-1-5-25-19(15)27-28-20)18(17(16)23)29-14-7-11(9-24)6-13(22)8-14/h1-8H,10H2,(H2,25,26,27,28)
InChIKeySNVBNPREEBORSL-UHFFFAOYSA-N
XLogP5.79
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2H-indazole-7-carbonitrile
CID 24885899
3-[6-bromo-2-fluoro-3-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 24885670
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
3-[6-bromo-2-fluoro-3-[2-(2H-pyrazolo[3,4-c]pyridazin-3-yl)ethyl]phenoxy]-5-chlorobenzonitrile
CID 59848318
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
[3-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyrazolo[3,4-b]pyridin-1-yl]methyl ditert-butyl phosphate
CID 67001773
3-[6-chloro-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885897
3-chloro-5-[2-fluoro-6-methoxy-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile
CID 90912515

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile (CID 25031586) is 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(CNc3n[nH]c4ncccc34)ccc(Br)c2F)c1.
What is the InChIKey of 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile?
The InChIKey is SNVBNPREEBORSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClFN5O/c21-16-4-3-12(10-26-20-15-2-1-5-25-19(15)27-28-20)18(17(16)23)29-14-7-11(9-24)6-13(22)8-14/h1-8H,10H2,(H2,25,26,27,28).
What are the key properties of 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile?
3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile has a molecular weight of 472.71 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-fluoro-6-[(1H-pyrazolo[5,4-b]pyridin-3-ylamino)methyl]phenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 25031586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).