5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile

C19H12FN5O — CID 86767095

IUPAC5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1ncnc(C#N)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIInChI=1S/C19H12FN5O/c1-11-18(17(9-21)25-10-24-11)13-3-2-12(8-15(13)20)26-19-14-4-6-22-16(14)5-7-23-19/h2-8,10,22H,1H3
InChIKeyJETGOKIKQCGGMN-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.13
Rot. Bonds3

About 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile

5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 86767095) has the molecular formula C19H12FN5O and a molecular weight of 345.34 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile
PubChem CID86767095
Molecular FormulaC19H12FN5O
Molecular Weight345.34 g/mol
Exact Mass345.10
IUPAC Name5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1ncnc(C#N)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F
InChIInChI=1S/C19H12FN5O/c1-11-18(17(9-21)25-10-24-11)13-3-2-12(8-15(13)20)26-19-14-4-6-22-16(14)5-7-23-19/h2-8,10,22H,1H3
InChIKeyJETGOKIKQCGGMN-UHFFFAOYSA-N
XLogP4.13
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile (CID 86767095) is 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile is Cc1ncnc(C#N)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F.
What is the InChIKey of 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is JETGOKIKQCGGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5O/c1-11-18(17(9-21)25-10-24-11)13-3-2-12(8-15(13)20)26-19-14-4-6-22-16(14)5-7-23-19/h2-8,10,22H,1H3.
What are the key properties of 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile?
5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 345.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 86767095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).