tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

C27H26F3N5O4 — CID 122608776

IUPACtert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
SMILESCOc1cc(-c2cnc3c(n2)c(-c2ccc4c(c2)N(CC(F)(F)F)CCO4)cn3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C27H26F3N5O4/c1-26(2,3)39-25(36)35-14-18(16-5-6-21-20(11-16)34(9-10-38-21)15-27(28,29)30)23-24(35)32-13-19(33-23)17-7-8-31-22(12-17)37-4/h5-8,11-14H,9-10,15H2,1-4H3
InChIKeyCOQJTEDOGSGZTF-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (PubChem CID 122608776) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
PubChem CID122608776
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Nametert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
SMILESCOc1cc(-c2cnc3c(n2)c(-c2ccc4c(c2)N(CC(F)(F)F)CCO4)cn3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C27H26F3N5O4/c1-26(2,3)39-25(36)35-14-18(16-5-6-21-20(11-16)34(9-10-38-21)15-27(28,29)30)23-24(35)32-13-19(33-23)17-7-8-31-22(12-17)37-4/h5-8,11-14H,9-10,15H2,1-4H3
InChIKeyCOQJTEDOGSGZTF-UHFFFAOYSA-N
XLogP5.71
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (CID 122608776) is tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is COc1cc(-c2cnc3c(n2)c(-c2ccc4c(c2)N(CC(F)(F)F)CCO4)cn3C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The InChIKey is COQJTEDOGSGZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-26(2,3)39-25(36)35-14-18(16-5-6-21-20(11-16)34(9-10-38-21)15-27(28,29)30)23-24(35)32-13-19(33-23)17-7-8-31-22(12-17)37-4/h5-8,11-14H,9-10,15H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate has a molecular weight of 541.53 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-4-pyridinyl)-7-[4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is sourced from PubChem (CID 122608776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).