4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O6 — CID 118173535

IUPAC4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC(=O)Nc1nccc2c([C@H]3CN(C(=O)COC)CCO3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H28F3N7O6/c1-43-15-23(40)36-27-26-20(8-10-34-27)25(21-14-38(11-12-45-21)24(41)16-44-2)37-39(26)19-5-3-17(4-6-19)28(42)35-22-13-18(7-9-33-22)29(30,31)32/h3-10,13,21H,11-12,14-16H2,1-2H3,(H,33,35,42)(H,34,36,40)/t21-/m1/s1
InChIKeyYUZXOSLTEMDNLO-OAQYLSRUSA-N
MW627.58 g/mol
LogP3.22
Rot. Bonds9

About 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173535) has the molecular formula C29H28F3N7O6 and a molecular weight of 627.58 g/mol. Its IUPAC name is 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118173535
Molecular FormulaC29H28F3N7O6
Molecular Weight627.58 g/mol
Exact Mass627.21
IUPAC Name4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOCC(=O)Nc1nccc2c([C@H]3CN(C(=O)COC)CCO3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H28F3N7O6/c1-43-15-23(40)36-27-26-20(8-10-34-27)25(21-14-38(11-12-45-21)24(41)16-44-2)37-39(26)19-5-3-17(4-6-19)28(42)35-22-13-18(7-9-33-22)29(30,31)32/h3-10,13,21H,11-12,14-16H2,1-2H3,(H,33,35,42)(H,34,36,40)/t21-/m1/s1
InChIKeyYUZXOSLTEMDNLO-OAQYLSRUSA-N
XLogP3.22
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173535) is 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC(=O)Nc1nccc2c([C@H]3CN(C(=O)COC)CCO3)nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YUZXOSLTEMDNLO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28F3N7O6/c1-43-15-23(40)36-27-26-20(8-10-34-27)25(21-14-38(11-12-45-21)24(41)16-44-2)37-39(26)19-5-3-17(4-6-19)28(42)35-22-13-18(7-9-33-22)29(30,31)32/h3-10,13,21H,11-12,14-16H2,1-2H3,(H,33,35,42)(H,34,36,40)/t21-/m1/s1.
What are the key properties of 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 627.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-methoxyacetyl)amino]-3-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).