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

C31H28F3N7O3 — CID 118623393

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C31H28F3N7O3/c1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t22-/m1/s1
InChIKeyQUQDEQYHLIGWNR-JOCHJYFZSA-N
MW603.61 g/mol
LogP5.72
Rot. Bonds9

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

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118623393) has the molecular formula C31H28F3N7O3 and a molecular weight of 603.61 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-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-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118623393
Molecular FormulaC31H28F3N7O3
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C31H28F3N7O3/c1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t22-/m1/s1
InChIKeyQUQDEQYHLIGWNR-JOCHJYFZSA-N
XLogP5.72
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-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-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118623393) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-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-[[(3R)-pyrrolidin-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-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QUQDEQYHLIGWNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H28F3N7O3/c1-43-23-6-2-19(3-7-23)18-41-29-27(28(40-41)38-22-11-13-35-17-22)25(12-15-37-29)44-24-8-4-20(5-9-24)30(42)39-26-16-21(10-14-36-26)31(32,33)34/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42)/t22-/m1/s1.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 603.61 g/mol, XLogP of 5.72, 9 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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118623393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).