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

C19H22F2N6O2 — CID 90467161

IUPACN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O2/c1-11-14(24-10-25-18(11)26(2)3)9-27-8-13(19(28)23-7-16(20)21)17-15(27)5-12(29-4)6-22-17/h5-6,8,10,16H,7,9H2,1-4H3,(H,23,28)
InChIKeyGJPXTPIOFMTYJW-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.25
Rot. Bonds7

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

N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467161) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467161
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC NameN-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIInChI=1S/C19H22F2N6O2/c1-11-14(24-10-25-18(11)26(2)3)9-27-8-13(19(28)23-7-16(20)21)17-15(27)5-12(29-4)6-22-17/h5-6,8,10,16H,7,9H2,1-4H3,(H,23,28)
InChIKeyGJPXTPIOFMTYJW-UHFFFAOYSA-N
XLogP2.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.25
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-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467161) is N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-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-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(N(C)C)c3C)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is GJPXTPIOFMTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-11-14(24-10-25-18(11)26(2)3)9-27-8-13(19(28)23-7-16(20)21)17-15(27)5-12(29-4)6-22-17/h5-6,8,10,16H,7,9H2,1-4H3,(H,23,28).
What are the key properties of N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide?
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 404.42 g/mol, XLogP of 2.25, 7 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-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxypyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).