2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile

C18H17FN4O — CID 172553576

IUPAC2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(C)cnc32)c1C
InChIInChI=1S/C18H17FN4O/c1-9-5-12-13(7-20)17(21)23(18(12)22-8-9)15-10(2)6-14(19)16(24-4)11(15)3/h5-6,8H,21H2,1-4H3
InChIKeyBLRVFKOEDNAZGE-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.55
Rot. Bonds2

About 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile

2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 172553576) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID172553576
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(C)cnc32)c1C
InChIInChI=1S/C18H17FN4O/c1-9-5-12-13(7-20)17(21)23(18(12)22-8-9)15-10(2)6-14(19)16(24-4)11(15)3/h5-6,8H,21H2,1-4H3
InChIKeyBLRVFKOEDNAZGE-UHFFFAOYSA-N
XLogP3.55
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 172553576) is 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is COc1c(F)cc(C)c(-n2c(N)c(C#N)c3cc(C)cnc32)c1C.
What is the InChIKey of 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is BLRVFKOEDNAZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-9-5-12-13(7-20)17(21)23(18(12)22-8-9)15-10(2)6-14(19)16(24-4)11(15)3/h5-6,8H,21H2,1-4H3.
What are the key properties of 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-fluoro-3-methoxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 172553576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).