3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

C29H33FN6O2 — CID 68514319

IUPAC3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(N3CCC[C@@H]3CN3CCCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C29H33FN6O2/c1-37-23-9-6-20(7-10-23)18-36-28-27(26(12-13-32-28)38-25-11-8-21(31)17-24(25)30)29(33-36)35-16-4-5-22(35)19-34-14-2-3-15-34/h6-13,17,22H,2-5,14-16,18-19,31H2,1H3/t22-/m1/s1
InChIKeyJHLIFBSHKSJYAG-JOCHJYFZSA-N
MW516.62 g/mol
LogP5.07
Rot. Bonds8

About 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline

3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (PubChem CID 68514319) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
PubChem CID68514319
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Name3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
SMILESCOc1ccc(Cn2nc(N3CCC[C@@H]3CN3CCCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
InChIInChI=1S/C29H33FN6O2/c1-37-23-9-6-20(7-10-23)18-36-28-27(26(12-13-32-28)38-25-11-8-21(31)17-24(25)30)29(33-36)35-16-4-5-22(35)19-34-14-2-3-15-34/h6-13,17,22H,2-5,14-16,18-19,31H2,1H3/t22-/m1/s1
InChIKeyJHLIFBSHKSJYAG-JOCHJYFZSA-N
XLogP5.07
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline (CID 68514319) is 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is COc1ccc(Cn2nc(N3CCC[C@@H]3CN3CCCC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.
What is the InChIKey of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
The InChIKey is JHLIFBSHKSJYAG-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-37-23-9-6-20(7-10-23)18-36-28-27(26(12-13-32-28)38-25-11-8-21(31)17-24(25)30)29(33-36)35-16-4-5-22(35)19-34-14-2-3-15-34/h6-13,17,22H,2-5,14-16,18-19,31H2,1H3/t22-/m1/s1.
What are the key properties of 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline?
3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline has a molecular weight of 516.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 68514319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).