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

C34H32F3N7O4 — CID 118623688

IUPAC4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-26(20-43)48-33-30-27(13-16-39-31(30)44(42-33)19-21-4-10-25(47-2)11-5-21)40-24-8-6-22(7-9-24)32(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,26H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,38,41,46)/t26-/m1/s1
InChIKeyLOGQUWXKICPWQQ-AREMUKBSSA-N
MW659.67 g/mol
LogP6.29
Rot. Bonds10

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

4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623688) has the molecular formula C34H32F3N7O4 and a molecular weight of 659.67 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623688
Molecular FormulaC34H32F3N7O4
Molecular Weight659.67 g/mol
Exact Mass659.25
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-26(20-43)48-33-30-27(13-16-39-31(30)44(42-33)19-21-4-10-25(47-2)11-5-21)40-24-8-6-22(7-9-24)32(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,26H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,38,41,46)/t26-/m1/s1
InChIKeyLOGQUWXKICPWQQ-AREMUKBSSA-N
XLogP6.29
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 ≤ 56.29
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-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623688) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CC[C@@H](Oc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1.
What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LOGQUWXKICPWQQ-AREMUKBSSA-N. The full InChI is InChI=1S/C34H32F3N7O4/c1-3-29(45)43-17-14-26(20-43)48-33-30-27(13-16-39-31(30)44(42-33)19-21-4-10-25(47-2)11-5-21)40-24-8-6-22(7-9-24)32(46)41-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,26H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,38,41,46)/t26-/m1/s1.
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 659.67 g/mol, XLogP of 6.29, 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-[(3R)-1-propanoylpyrrolidin-3-yl]oxypyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).