2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C16H11F2N5O3 — CID 71279542

IUPAC2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C16H11F2N5O3/c1-23-11-3-2-7(26-16(17)18)4-8(11)12(22-23)10-6-20-14-13(21-10)9(5-19-14)15(24)25/h2-6,16H,1H3,(H,19,20)(H,24,25)
InChIKeyKVXMXDVNLXPNEC-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid

2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71279542) has the molecular formula C16H11F2N5O3 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID71279542
Molecular FormulaC16H11F2N5O3
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2cc(OC(F)F)ccc21
InChIInChI=1S/C16H11F2N5O3/c1-23-11-3-2-7(26-16(17)18)4-8(11)12(22-23)10-6-20-14-13(21-10)9(5-19-14)15(24)25/h2-6,16H,1H3,(H,19,20)(H,24,25)
InChIKeyKVXMXDVNLXPNEC-UHFFFAOYSA-N
XLogP2.81
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71279542) is 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3[nH]cc(C(=O)O)c3n2)c2cc(OC(F)F)ccc21.
What is the InChIKey of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is KVXMXDVNLXPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O3/c1-23-11-3-2-7(26-16(17)18)4-8(11)12(22-23)10-6-20-14-13(21-10)9(5-19-14)15(24)25/h2-6,16H,1H3,(H,19,20)(H,24,25).
What are the key properties of 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 359.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71279542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).