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

C34H33F3N8O3 — CID 118623666

IUPAC4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H33F3N8O3/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47)/t25-/m1/s1
InChIKeyMYSIAYYHTXWWKN-RUZDIDTESA-N
MW658.69 g/mol
LogP6.32
Rot. Bonds10

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

4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623666) has the molecular formula C34H33F3N8O3 and a molecular weight of 658.69 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[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]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623666
Molecular FormulaC34H33F3N8O3
Molecular Weight658.69 g/mol
Exact Mass658.26
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Nc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)C1
InChIInChI=1S/C34H33F3N8O3/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47)/t25-/m1/s1
InChIKeyMYSIAYYHTXWWKN-RUZDIDTESA-N
XLogP6.32
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
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]amino]pyrazolo[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]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623666) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[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]amino]pyrazolo[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]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CC[C@@H](Nc2nn(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]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MYSIAYYHTXWWKN-RUZDIDTESA-N. The full InChI is InChI=1S/C34H33F3N8O3/c1-3-29(46)44-17-14-25(20-44)41-31-30-27(13-16-39-32(30)45(43-31)19-21-4-10-26(48-2)11-5-21)40-24-8-6-22(7-9-24)33(47)42-28-18-23(12-15-38-28)34(35,36)37/h4-13,15-16,18,25H,3,14,17,19-20H2,1-2H3,(H,39,40)(H,41,43)(H,38,42,47)/t25-/m1/s1.
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 658.69 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 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]amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).