1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

C26H29F2N3O6 — CID 175911727

IUPAC1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1C=C(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29F2N3O6/c1-26(2,3)37-25(33)31-13-17(9-20(31)23(32)34-4)19-12-29-11-18(30-19)16-7-8-21(36-24(27)28)22(10-16)35-14-15-5-6-15/h7-12,15,20,24H,5-6,13-14H2,1-4H3
InChIKeyIDBGUSYHCGYYSC-UHFFFAOYSA-N
MW517.53 g/mol
LogP4.71
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 175911727) has the molecular formula C26H29F2N3O6 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID175911727
Molecular FormulaC26H29F2N3O6
Molecular Weight517.53 g/mol
Exact Mass517.20
IUPAC Name1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)C1C=C(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29F2N3O6/c1-26(2,3)37-25(33)31-13-17(9-20(31)23(32)34-4)19-12-29-11-18(30-19)16-7-8-21(36-24(27)28)22(10-16)35-14-15-5-6-15/h7-12,15,20,24H,5-6,13-14H2,1-4H3
InChIKeyIDBGUSYHCGYYSC-UHFFFAOYSA-N
XLogP4.71
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate (CID 175911727) is 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)C1C=C(c2cncc(-c3ccc(OC(F)F)c(OCC4CC4)c3)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is IDBGUSYHCGYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O6/c1-26(2,3)37-25(33)31-13-17(9-20(31)23(32)34-4)19-12-29-11-18(30-19)16-7-8-21(36-24(27)28)22(10-16)35-14-15-5-6-15/h7-12,15,20,24H,5-6,13-14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 517.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 175911727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).