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

C34H33F3N8O3 — CID 118623668

IUPAC4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N(c1nn(Cc2ccc(OC)cc2)c2nccc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12)C1CCNC1
InChIInChI=1S/C34H33F3N8O3/c1-3-29(46)45(25-13-15-38-19-25)32-30-27(14-17-40-31(30)44(43-32)20-21-4-10-26(48-2)11-5-21)41-24-8-6-22(7-9-24)33(47)42-28-18-23(12-16-39-28)34(35,36)37/h4-12,14,16-18,25,38H,3,13,15,19-20H2,1-2H3,(H,40,41)(H,39,42,47)
InChIKeyNEVHRHTUWCDYPS-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.00
Rot. Bonds10

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

4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623668) has the molecular formula C34H33F3N8O3 and a molecular weight of 658.69 g/mol. Its IUPAC name is 4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-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-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623668
Molecular FormulaC34H33F3N8O3
Molecular Weight658.69 g/mol
Exact Mass658.26
IUPAC Name4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N(c1nn(Cc2ccc(OC)cc2)c2nccc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12)C1CCNC1
InChIInChI=1S/C34H33F3N8O3/c1-3-29(46)45(25-13-15-38-19-25)32-30-27(14-17-40-31(30)44(43-32)20-21-4-10-26(48-2)11-5-21)41-24-8-6-22(7-9-24)33(47)42-28-18-23(12-16-39-28)34(35,36)37/h4-12,14,16-18,25,38H,3,13,15,19-20H2,1-2H3,(H,40,41)(H,39,42,47)
InChIKeyNEVHRHTUWCDYPS-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
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-[propanoyl(pyrrolidin-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-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623668) is 4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-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-[propanoyl(pyrrolidin-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-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N(c1nn(Cc2ccc(OC)cc2)c2nccc(Nc3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12)C1CCNC1.
What is the InChIKey of 4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NEVHRHTUWCDYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N8O3/c1-3-29(46)45(25-13-15-38-19-25)32-30-27(14-17-40-31(30)44(43-32)20-21-4-10-26(48-2)11-5-21)41-24-8-6-22(7-9-24)33(47)42-28-18-23(12-16-39-28)34(35,36)37/h4-12,14,16-18,25,38H,3,13,15,19-20H2,1-2H3,(H,40,41)(H,39,42,47).
What are the key properties of 4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[1-[(4-methoxyphenyl)methyl]-3-[propanoyl(pyrrolidin-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 6.00, 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-[propanoyl(pyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).