4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C34H32F3N7O4 — CID 118623384

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-24(20-43)40-31-30-27(13-16-39-32(30)44(42-31)19-21-4-8-25(47-2)9-5-21)48-26-10-6-22(7-11-26)33(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,24H,3,14,17,19-20H2,1-2H3,(H,40,42)(H,38,41,46)
InChIKeyKYACMUYSUNHTKD-UHFFFAOYSA-N
MW659.67 g/mol
LogP6.37
Rot. Bonds10

About 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623384) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623384
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-24(20-43)40-31-30-27(13-16-39-32(30)44(42-31)19-21-4-8-25(47-2)9-5-21)48-26-10-6-22(7-11-26)33(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,24H,3,14,17,19-20H2,1-2H3,(H,40,42)(H,38,41,46)
InChIKeyKYACMUYSUNHTKD-UHFFFAOYSA-N
XLogP6.37
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623384) is 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCC(Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KYACMUYSUNHTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-24(20-43)40-31-30-27(13-16-39-32(30)44(42-31)19-21-4-8-25(47-2)9-5-21)48-26-10-6-22(7-11-26)33(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,24H,3,14,17,19-20H2,1-2H3,(H,40,42)(H,38,41,46).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 659.67 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).