2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile

C26H24FN5O — CID 118920686

IUPAC2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)C1
InChIInChI=1S/C26H24FN5O/c1-31-8-7-17(14-31)16-33-22-11-23(18-3-4-20(12-28)24(27)10-18)26(29-13-22)19-5-6-25-21(9-19)15-32(2)30-25/h3-6,9-11,13,15,17H,7-8,14,16H2,1-2H3
InChIKeyCPOZMASPJMPNEO-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.64
Rot. Bonds5

About 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (PubChem CID 118920686) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
PubChem CID118920686
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile
SMILESCN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)C1
InChIInChI=1S/C26H24FN5O/c1-31-8-7-17(14-31)16-33-22-11-23(18-3-4-20(12-28)24(27)10-18)26(29-13-22)19-5-6-25-21(9-19)15-32(2)30-25/h3-6,9-11,13,15,17H,7-8,14,16H2,1-2H3
InChIKeyCPOZMASPJMPNEO-UHFFFAOYSA-N
XLogP4.64
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile (CID 118920686) is 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is CN1CCC(COc2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)C1.
What is the InChIKey of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is CPOZMASPJMPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-31-8-7-17(14-31)16-33-22-11-23(18-3-4-20(12-28)24(27)10-18)26(29-13-22)19-5-6-25-21(9-19)15-32(2)30-25/h3-6,9-11,13,15,17H,7-8,14,16H2,1-2H3.
What are the key properties of 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile has a molecular weight of 441.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(2-methylindazol-5-yl)-5-[(1-methylpyrrolidin-3-yl)methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118920686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).