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

C18H17F4N5O3 — CID 90467307

IUPACN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H17F4N5O3/c1-9-12(25-8-26-17(9)30-18(21)22)7-27-6-11(16(28)24-5-14(19)20)15-13(27)3-10(29-2)4-23-15/h3-4,6,8,14,18H,5,7H2,1-2H3,(H,24,28)
InChIKeyGHFQIHVUEACSQS-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.79
Rot. Bonds8

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

N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467307) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467307
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC NameN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H17F4N5O3/c1-9-12(25-8-26-17(9)30-18(21)22)7-27-6-11(16(28)24-5-14(19)20)15-13(27)3-10(29-2)4-23-15/h3-4,6,8,14,18H,5,7H2,1-2H3,(H,24,28)
InChIKeyGHFQIHVUEACSQS-UHFFFAOYSA-N
XLogP2.79
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467307) is N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC(F)F)c3C)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is GHFQIHVUEACSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-9-12(25-8-26-17(9)30-18(21)22)7-27-6-11(16(28)24-5-14(19)20)15-13(27)3-10(29-2)4-23-15/h3-4,6,8,14,18H,5,7H2,1-2H3,(H,24,28).
What are the key properties of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).