5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid

C19H17F2N5O5 — CID 59127139

IUPAC5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)O)cn3)cc(OC(CF)CF)c2)n1
InChIInChI=1S/C19H17F2N5O5/c1-26-3-2-16(25-26)24-18(27)11-4-12(30-14(7-20)8-21)6-13(5-11)31-17-10-22-15(9-23-17)19(28)29/h2-6,9-10,14H,7-8H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyFNEUDCOMPPIRRD-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.64
Rot. Bonds9

About 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid

5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 59127139) has the molecular formula C19H17F2N5O5 and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid
PubChem CID59127139
Molecular FormulaC19H17F2N5O5
Molecular Weight433.37 g/mol
Exact Mass433.12
IUPAC Name5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid
SMILESCn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)O)cn3)cc(OC(CF)CF)c2)n1
InChIInChI=1S/C19H17F2N5O5/c1-26-3-2-16(25-26)24-18(27)11-4-12(30-14(7-20)8-21)6-13(5-11)31-17-10-22-15(9-23-17)19(28)29/h2-6,9-10,14H,7-8H2,1H3,(H,28,29)(H,24,25,27)
InChIKeyFNEUDCOMPPIRRD-UHFFFAOYSA-N
XLogP2.64
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid (CID 59127139) is 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid is Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)O)cn3)cc(OC(CF)CF)c2)n1.
What is the InChIKey of 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid?
The InChIKey is FNEUDCOMPPIRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O5/c1-26-3-2-16(25-26)24-18(27)11-4-12(30-14(7-20)8-21)6-13(5-11)31-17-10-22-15(9-23-17)19(28)29/h2-6,9-10,14H,7-8H2,1H3,(H,28,29)(H,24,25,27).
What are the key properties of 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid?
5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 433.37 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-difluoropropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 59127139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).