N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide

C19H15ClF2N4O4 — CID 90394539

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1onc(C(C)C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H15ClF2N4O4/c1-8(2)17-16(9(3)30-26-17)18(27)25-15-7-23-12(6-24-15)10-4-13-14(5-11(10)20)29-19(21,22)28-13/h4-8H,1-3H3,(H,24,25,27)
InChIKeyXHXGOQSHKGLOJZ-UHFFFAOYSA-N
MW436.80 g/mol
LogP4.79
Rot. Bonds4

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 90394539) has the molecular formula C19H15ClF2N4O4 and a molecular weight of 436.80 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID90394539
Molecular FormulaC19H15ClF2N4O4
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1onc(C(C)C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C19H15ClF2N4O4/c1-8(2)17-16(9(3)30-26-17)18(27)25-15-7-23-12(6-24-15)10-4-13-14(5-11(10)20)29-19(21,22)28-13/h4-8H,1-3H3,(H,24,25,27)
InChIKeyXHXGOQSHKGLOJZ-UHFFFAOYSA-N
XLogP4.79
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.80
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide (CID 90394539) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1onc(C(C)C)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is XHXGOQSHKGLOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O4/c1-8(2)17-16(9(3)30-26-17)18(27)25-15-7-23-12(6-24-15)10-4-13-14(5-11(10)20)29-19(21,22)28-13/h4-8H,1-3H3,(H,24,25,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 436.80 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-3-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90394539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).