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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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).