tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H31FN4O4 — CID 138494582

IUPACtert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cncc(F)c2)nc1C1=CCCCC1
InChIInChI=1S/C25H31FN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(16-10-8-7-9-11-16)29-19(15-28-21)17-12-18(26)14-27-13-17/h10,12-15H,7-9,11H2,1-6H3
InChIKeyIYPIZLPGKZPUMO-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 138494582) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID138494582
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Nametert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cncc(F)c2)nc1C1=CCCCC1
InChIInChI=1S/C25H31FN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(16-10-8-7-9-11-16)29-19(15-28-21)17-12-18(26)14-27-13-17/h10,12-15H,7-9,11H2,1-6H3
InChIKeyIYPIZLPGKZPUMO-UHFFFAOYSA-N
XLogP6.31
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 138494582) is tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(-c2cncc(F)c2)nc1C1=CCCCC1.
What is the InChIKey of tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IYPIZLPGKZPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-20(16-10-8-7-9-11-16)29-19(15-28-21)17-12-18(26)14-27-13-17/h10,12-15H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 470.55 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 138494582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).