2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline

C21H18ClFN4O2 — CID 69192268

IUPAC2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(C)c3c(Oc4cc(F)cc(N)c4Cl)ccnc32)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-12-19-17(29-18-10-14(23)9-16(24)20(18)22)7-8-25-21(19)27(26-12)11-13-3-5-15(28-2)6-4-13/h3-10H,11,24H2,1-2H3
InChIKeyVUDMKEDQHRZKSV-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.96
Rot. Bonds5

About 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline

2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline (PubChem CID 69192268) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
PubChem CID69192268
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC Name2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(C)c3c(Oc4cc(F)cc(N)c4Cl)ccnc32)cc1
InChIInChI=1S/C21H18ClFN4O2/c1-12-19-17(29-18-10-14(23)9-16(24)20(18)22)7-8-25-21(19)27(26-12)11-13-3-5-15(28-2)6-4-13/h3-10H,11,24H2,1-2H3
InChIKeyVUDMKEDQHRZKSV-UHFFFAOYSA-N
XLogP4.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline (CID 69192268) is 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline is COc1ccc(Cn2nc(C)c3c(Oc4cc(F)cc(N)c4Cl)ccnc32)cc1.
What is the InChIKey of 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The InChIKey is VUDMKEDQHRZKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-12-19-17(29-18-10-14(23)9-16(24)20(18)22)7-8-25-21(19)27(26-12)11-13-3-5-15(28-2)6-4-13/h3-10H,11,24H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline has a molecular weight of 412.85 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 69192268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).