1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide

C18H18F3N5O3 — CID 90466855

IUPAC1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCOC(F)(F)F)c3ncccc32)c1C
InChIInChI=1S/C18H18F3N5O3/c1-11-13(24-10-25-17(11)28-2)9-26-8-12(15-14(26)4-3-5-22-15)16(27)23-6-7-29-18(19,20)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,23,27)
InChIKeyOPIPWQTULQOINV-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.46
Rot. Bonds7

About 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide

1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90466855) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90466855
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCOC(F)(F)F)c3ncccc32)c1C
InChIInChI=1S/C18H18F3N5O3/c1-11-13(24-10-25-17(11)28-2)9-26-8-12(15-14(26)4-3-5-22-15)16(27)23-6-7-29-18(19,20)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,23,27)
InChIKeyOPIPWQTULQOINV-UHFFFAOYSA-N
XLogP2.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90466852
N-(2-cyano-2,2-difluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 156700583
N-(2,2-difluoroethyl)-6-methoxy-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467158
1-[(6-ethoxy-5-methylpyrimidin-4-yl)methyl]-N-[(1-hydroxycyclopropyl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 156654263
1-[(3-fluorophenyl)methyl]-N-[2-(2-methoxy-3-pyridinyl)ethyl]indole-3-carboxamide
CID 166984636
N-[2-(4-methoxyphenoxy)ethyl]quinoline-8-carboxamide
CID 51232751
6-methoxy-N-(2-methoxyethyl)quinoline-8-carboxamide
CID 175792430
1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 160506266
N-(5-hydroxypentyl)-2-methoxypyridine-3-carboxamide
CID 107318362
N-[2-(3-bromophenoxy)ethyl]-2-methoxypyridine-3-carboxamide
CID 55919722
N-(2-methoxyethyl)-1-propylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162969
N-(3-chloropropyl)-2-methoxypyridine-3-carboxamide
CID 62873972

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 90466855) is 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NCCOC(F)(F)F)c3ncccc32)c1C.
What is the InChIKey of 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is OPIPWQTULQOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-11-13(24-10-25-17(11)28-2)9-26-8-12(15-14(26)4-3-5-22-15)16(27)23-6-7-29-18(19,20)21/h3-5,8,10H,6-7,9H2,1-2H3,(H,23,27).
What are the key properties of 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-N-[2-(trifluoromethoxy)ethyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90466855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).