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

C18H18F3N5O3 — CID 90467306

IUPAC1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCCF)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H18F3N5O3/c1-10-13(24-9-25-17(10)29-18(20)21)8-26-7-12(16(27)22-4-3-19)15-14(26)5-11(28-2)6-23-15/h5-7,9,18H,3-4,8H2,1-2H3,(H,22,27)
InChIKeyDTQOKVVYIAFEPC-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.49
Rot. Bonds8

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

1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467306) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467306
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCCF)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H18F3N5O3/c1-10-13(24-9-25-17(10)29-18(20)21)8-26-7-12(16(27)22-4-3-19)15-14(26)5-11(28-2)6-23-15/h5-7,9,18H,3-4,8H2,1-2H3,(H,22,27)
InChIKeyDTQOKVVYIAFEPC-UHFFFAOYSA-N
XLogP2.49
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467306) is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is COc1cnc2c(C(=O)NCCF)cn(Cc3ncnc(OC(F)F)c3C)c2c1.
What is the InChIKey of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is DTQOKVVYIAFEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-10-13(24-9-25-17(10)29-18(20)21)8-26-7-12(16(27)22-4-3-19)15-14(26)5-11(28-2)6-23-15/h5-7,9,18H,3-4,8H2,1-2H3,(H,22,27).
What are the key properties of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).