tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate

C31H37F3N6O6 — CID 172632507

IUPACtert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C31H37F3N6O6/c1-6-19-23(38-9-11-39(12-10-38)27(43)46-28(2,3)4)24(42)22-26(45-25(36-22)18-7-8-35-21(13-18)44-5)40(19)14-20(41)37-30-15-29(16-30,17-30)31(32,33)34/h7-8,13H,6,9-12,14-17H2,1-5H3,(H,37,41)
InChIKeyWXNFKGCRMQCBEK-UHFFFAOYSA-N
MW646.67 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 172632507) has the molecular formula C31H37F3N6O6 and a molecular weight of 646.67 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate
PubChem CID172632507
Molecular FormulaC31H37F3N6O6
Molecular Weight646.67 g/mol
Exact Mass646.27
IUPAC Nametert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C31H37F3N6O6/c1-6-19-23(38-9-11-39(12-10-38)27(43)46-28(2,3)4)24(42)22-26(45-25(36-22)18-7-8-35-21(13-18)44-5)40(19)14-20(41)37-30-15-29(16-30,17-30)31(32,33)34/h7-8,13H,6,9-12,14-17H2,1-5H3,(H,37,41)
InChIKeyWXNFKGCRMQCBEK-UHFFFAOYSA-N
XLogP4.28
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate (CID 172632507) is tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate?
The InChIKey is WXNFKGCRMQCBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O6/c1-6-19-23(38-9-11-39(12-10-38)27(43)46-28(2,3)4)24(42)22-26(45-25(36-22)18-7-8-35-21(13-18)44-5)40(19)14-20(41)37-30-15-29(16-30,17-30)31(32,33)34/h7-8,13H,6,9-12,14-17H2,1-5H3,(H,37,41).
What are the key properties of tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 646.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-4-[2-oxo-2-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]ethyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172632507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).