tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate

C26H28F2N4O5 — CID 86674810

IUPACtert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3ccn(-c4ccc(OC(F)F)cc4)n3)cc2)C1
InChIInChI=1S/C26H28F2N4O5/c1-26(2,3)37-25(34)31-14-15-35-22(16-31)17-4-6-18(7-5-17)29-23(33)21-12-13-32(30-21)19-8-10-20(11-9-19)36-24(27)28/h4-13,22,24H,14-16H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKeyQXXUEWVRLMGLLK-JOCHJYFZSA-N
MW514.53 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 86674810) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate
PubChem CID86674810
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Nametert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3ccn(-c4ccc(OC(F)F)cc4)n3)cc2)C1
InChIInChI=1S/C26H28F2N4O5/c1-26(2,3)37-25(34)31-14-15-35-22(16-31)17-4-6-18(7-5-17)29-23(33)21-12-13-32(30-21)19-8-10-20(11-9-19)36-24(27)28/h4-13,22,24H,14-16H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKeyQXXUEWVRLMGLLK-JOCHJYFZSA-N
XLogP5.03
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate (CID 86674810) is tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(NC(=O)c3ccn(-c4ccc(OC(F)F)cc4)n3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is QXXUEWVRLMGLLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-26(2,3)37-25(34)31-14-15-35-22(16-31)17-4-6-18(7-5-17)29-23(33)21-12-13-32(30-21)19-8-10-20(11-9-19)36-24(27)28/h4-13,22,24H,14-16H2,1-3H3,(H,29,33)/t22-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 86674810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).