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

C18H19F2N5O3 — CID 90467156

IUPAC1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H19F2N5O3/c1-10-5-14-15(22-6-10)12(16(27)21-3-4-26)7-25(14)8-13-11(2)17(24-9-23-13)28-18(19)20/h5-7,9,18,26H,3-4,8H2,1-2H3,(H,21,27)
InChIKeyHTYQZSAJLSHXHT-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.81
Rot. Bonds7

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

1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90467156) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90467156
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H19F2N5O3/c1-10-5-14-15(22-6-10)12(16(27)21-3-4-26)7-25(14)8-13-11(2)17(24-9-23-13)28-18(19)20/h5-7,9,18,26H,3-4,8H2,1-2H3,(H,21,27)
InChIKeyHTYQZSAJLSHXHT-UHFFFAOYSA-N
XLogP1.81
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tba-7371
CID 72792692
1H-Pyrrolo[3,2-b]pyridine-3-carboxamide, N-(2-fluoroethyl)-1-[(6-methoxy-5-methyl-4-pyrimidinyl)methyl]-
CID 72792631
N-(cyclopropylmethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792632
N-(2-fluoroethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792633
1-(2-Hydroxyethyl)-5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 57391650
1-(2-hydroxyethyl)-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
CID 57396885
N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]-6-methyl-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792697
N-(2-hydroxyethyl)-1-[(6-methoxy-5-methyl-pyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792765
1-[(5-fluoro-2-methoxy-3-pyridyl)methyl]-N-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
CID 72792766
6-bromo-N-(2-fluoroethyl)-1-((6-methoxy-5-methylpyrimidin-4-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90466852
N-(2-fluoroethyl)-6-methyl-1-((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90466853
1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-[(2S)-2-fluoropropyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467008

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 90467156) is 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is Cc1cnc2c(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-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is HTYQZSAJLSHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-10-5-14-15(22-6-10)12(16(27)21-3-4-26)7-25(14)8-13-11(2)17(24-9-23-13)28-18(19)20/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-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 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-hydroxyethyl)-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90467156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).