1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide

C18H19F2N5O4 — CID 90467308

IUPAC1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H19F2N5O4/c1-10-13(23-9-24-17(10)29-18(19)20)8-25-7-12(16(27)21-3-4-26)15-14(25)5-11(28-2)6-22-15/h5-7,9,18,26H,3-4,8H2,1-2H3,(H,21,27)
InChIKeyMWOTYZLJTPLILD-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.52
Rot. Bonds8

About 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide

1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467308) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467308
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H19F2N5O4/c1-10-13(23-9-24-17(10)29-18(19)20)8-25-7-12(16(27)21-3-4-26)15-14(25)5-11(28-2)6-22-15/h5-7,9,18,26H,3-4,8H2,1-2H3,(H,21,27)
InChIKeyMWOTYZLJTPLILD-UHFFFAOYSA-N
XLogP1.52
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467308) is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is MWOTYZLJTPLILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c1-10-13(23-9-24-17(10)29-18(19)20)8-25-7-12(16(27)21-3-4-26)15-14(25)5-11(28-2)6-22-15/h5-7,9,18,26H,3-4,8H2,1-2H3,(H,21,27).
What are the key properties of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 407.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).