tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate

C25H26F3N5O4 — CID 90048130

IUPACtert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(NC(=O)c3cnn(-c4cc(C(F)(F)F)ccn4)c3)cc2)C1
InChIInChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)32-10-11-36-20(15-32)16-4-6-19(7-5-16)31-22(34)17-13-30-33(14-17)21-12-18(8-9-29-21)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3,(H,31,34)
InChIKeyWZMLVADOHDWGMT-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 90048130) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
PubChem CID90048130
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(NC(=O)c3cnn(-c4cc(C(F)(F)F)ccn4)c3)cc2)C1
InChIInChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)32-10-11-36-20(15-32)16-4-6-19(7-5-16)31-22(34)17-13-30-33(14-17)21-12-18(8-9-29-21)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3,(H,31,34)
InChIKeyWZMLVADOHDWGMT-UHFFFAOYSA-N
XLogP4.85
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate (CID 90048130) is tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2ccc(NC(=O)c3cnn(-c4cc(C(F)(F)F)ccn4)c3)cc2)C1.
What is the InChIKey of tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is WZMLVADOHDWGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-24(2,3)37-23(35)32-10-11-36-20(15-32)16-4-6-19(7-5-16)31-22(34)17-13-30-33(14-17)21-12-18(8-9-29-21)25(26,27)28/h4-9,12-14,20H,10-11,15H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 90048130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).