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;2,2,2-trifluoroacetic acid

C33H29F6N7O5 — CID 118623697

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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28F3N7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42);(H,6,7)/t22-;/m1./s1
InChIKeyJAYULXSJBXJBRG-VZYDHVRKSA-N
MW717.63 g/mol
LogP6.35
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 118623697) has the molecular formula C33H29F6N7O5 and a molecular weight of 717.63 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID118623697
Molecular FormulaC33H29F6N7O5
Molecular Weight717.63 g/mol
Exact Mass717.21
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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H28F3N7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42);(H,6,7)/t22-;/m1./s1
InChIKeyJAYULXSJBXJBRG-VZYDHVRKSA-N
XLogP6.35
TPSA152.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.63
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;2,2,2-trifluoroacetic acid 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 118623697) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)ccnc32)cc1.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is JAYULXSJBXJBRG-VZYDHVRKSA-N. The full InChI is InChI=1S/C31H28F3N7O3.C2HF3O2/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;3-2(4,5)1(6)7/h2-10,12,14-16,22,35H,11,13,17-18H2,1H3,(H,38,40)(H,36,39,42);(H,6,7)/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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 717.63 g/mol, XLogP of 6.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).