tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate

C23H25F4N5O4 — CID 167514159

IUPACtert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)C(F)(F)C1
InChIInChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(34)32-11-17(23(26,27)12-32)30-20(33)18-19(29-7-6-28-18)31-9-14(10-31)35-13-4-5-15(24)16(25)8-13/h4-8,14,17H,9-12H2,1-3H3,(H,30,33)
InChIKeyBJRLQGVIHJMMES-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate

tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 167514159) has the molecular formula C23H25F4N5O4 and a molecular weight of 511.48 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID167514159
Molecular FormulaC23H25F4N5O4
Molecular Weight511.48 g/mol
Exact Mass511.18
IUPAC Nametert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)C(F)(F)C1
InChIInChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(34)32-11-17(23(26,27)12-32)30-20(33)18-19(29-7-6-28-18)31-9-14(10-31)35-13-4-5-15(24)16(25)8-13/h4-8,14,17H,9-12H2,1-3H3,(H,30,33)
InChIKeyBJRLQGVIHJMMES-UHFFFAOYSA-N
XLogP3.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-N-pyrimidin-4-ylpyrazine-2-carboxamide
CID 166023664
3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylic acid
CID 166023658
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
methyl 3-[3-(3-chloro-4,5-difluorophenoxy)azetidin-1-yl]pyrazine-2-carboxylate
CID 159758487
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606456
tert-butyl 4-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-3,3-difluoropyrrolidine-1-carboxylate
CID 171569477
tert-butyl 3-[[7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]azetidine-1-carboxylate
CID 156862333
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate (CID 167514159) is tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)c2nccnc2N2CC(Oc3ccc(F)c(F)c3)C2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is BJRLQGVIHJMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N5O4/c1-22(2,3)36-21(34)32-11-17(23(26,27)12-32)30-20(33)18-19(29-7-6-28-18)31-9-14(10-31)35-13-4-5-15(24)16(25)8-13/h4-8,14,17H,9-12H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate?
tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 511.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[3-(3,4-difluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 167514159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).