tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate

C37H38F3N7O6 — CID 118173516

IUPACtert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
SMILESCOc1ccc(CNc2nccc3c(C4CN(C(=O)OC(C)(C)C)CCO4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H38F3N7O6/c1-36(2,3)53-35(49)46-16-17-52-29(21-46)31-27-13-15-42-33(43-20-23-8-11-26(50-4)19-28(23)51-5)32(27)47(45-31)25-9-6-22(7-10-25)34(48)44-30-18-24(12-14-41-30)37(38,39)40/h6-15,18-19,29H,16-17,20-21H2,1-5H3,(H,42,43)(H,41,44,48)
InChIKeyABUUSJOAKQDHAV-UHFFFAOYSA-N
MW733.75 g/mol
LogP7.02
Rot. Bonds9

About tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate

tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate (PubChem CID 118173516) has the molecular formula C37H38F3N7O6 and a molecular weight of 733.75 g/mol. Its IUPAC name is tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
PubChem CID118173516
Molecular FormulaC37H38F3N7O6
Molecular Weight733.75 g/mol
Exact Mass733.28
IUPAC Nametert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
SMILESCOc1ccc(CNc2nccc3c(C4CN(C(=O)OC(C)(C)C)CCO4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1
InChIInChI=1S/C37H38F3N7O6/c1-36(2,3)53-35(49)46-16-17-52-29(21-46)31-27-13-15-42-33(43-20-23-8-11-26(50-4)19-28(23)51-5)32(27)47(45-31)25-9-6-22(7-10-25)34(48)44-30-18-24(12-14-41-30)37(38,39)40/h6-15,18-19,29H,16-17,20-21H2,1-5H3,(H,42,43)(H,41,44,48)
InChIKeyABUUSJOAKQDHAV-UHFFFAOYSA-N
XLogP7.02
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.75
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate (CID 118173516) is tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate is COc1ccc(CNc2nccc3c(C4CN(C(=O)OC(C)(C)C)CCO4)nn(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c23)c(OC)c1.
What is the InChIKey of tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?
The InChIKey is ABUUSJOAKQDHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N7O6/c1-36(2,3)53-35(49)46-16-17-52-29(21-46)31-27-13-15-42-33(43-20-23-8-11-26(50-4)19-28(23)51-5)32(27)47(45-31)25-9-6-22(7-10-25)34(48)44-30-18-24(12-14-41-30)37(38,39)40/h6-15,18-19,29H,16-17,20-21H2,1-5H3,(H,42,43)(H,41,44,48).
What are the key properties of tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?
tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate has a molecular weight of 733.75 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 118173516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).