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

C17H17BrFN5O2 — CID 90466852

IUPAC6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(Br)cc32)c1C
InChIInChI=1S/C17H17BrFN5O2/c1-10-13(22-9-23-17(10)26-2)8-24-7-12(16(25)20-4-3-19)15-14(24)5-11(18)6-21-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,25)
InChIKeyJRKQBDDGLNGIRX-UHFFFAOYSA-N
MW422.26 g/mol
LogP2.65
Rot. Bonds6

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

6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 90466852) has the molecular formula C17H17BrFN5O2 and a molecular weight of 422.26 g/mol. Its IUPAC name is 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID90466852
Molecular FormulaC17H17BrFN5O2
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(Br)cc32)c1C
InChIInChI=1S/C17H17BrFN5O2/c1-10-13(22-9-23-17(10)26-2)8-24-7-12(16(25)20-4-3-19)15-14(24)5-11(18)6-21-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,25)
InChIKeyJRKQBDDGLNGIRX-UHFFFAOYSA-N
XLogP2.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide (CID 90466852) is 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(Br)cc32)c1C.
What is the InChIKey of 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is JRKQBDDGLNGIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O2/c1-10-13(22-9-23-17(10)26-2)8-24-7-12(16(25)20-4-3-19)15-14(24)5-11(18)6-21-15/h5-7,9H,3-4,8H2,1-2H3,(H,20,25).
What are the key properties of 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide?
6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 422.26 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 90466852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).