2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile

C26H25FN6 — CID 118920722

IUPAC2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C26H25FN6/c1-29-21-7-9-33(10-8-21)22-13-23(17-3-4-19(14-28)24(27)12-17)26(30-15-22)18-5-6-25-20(11-18)16-32(2)31-25/h3-6,11-13,15-16,21,29H,7-10H2,1-2H3
InChIKeyBCCLCRUSBKCIHA-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.50
Rot. Bonds4

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

2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile (PubChem CID 118920722) has the molecular formula C26H25FN6 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile
PubChem CID118920722
Molecular FormulaC26H25FN6
Molecular Weight440.53 g/mol
Exact Mass440.21
IUPAC Name2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1
InChIInChI=1S/C26H25FN6/c1-29-21-7-9-33(10-8-21)22-13-23(17-3-4-19(14-28)24(27)12-17)26(30-15-22)18-5-6-25-20(11-18)16-32(2)31-25/h3-6,11-13,15-16,21,29H,7-10H2,1-2H3
InChIKeyBCCLCRUSBKCIHA-UHFFFAOYSA-N
XLogP4.50
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile (CID 118920722) is 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile is CNC1CCN(c2cnc(-c3ccc4nn(C)cc4c3)c(-c3ccc(C#N)c(F)c3)c2)CC1.
What is the InChIKey of 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile?
The InChIKey is BCCLCRUSBKCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6/c1-29-21-7-9-33(10-8-21)22-13-23(17-3-4-19(14-28)24(27)12-17)26(30-15-22)18-5-6-25-20(11-18)16-32(2)31-25/h3-6,11-13,15-16,21,29H,7-10H2,1-2H3.
What are the key properties of 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile?
2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile has a molecular weight of 440.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(methylamino)piperidin-1-yl]-2-(2-methylindazol-5-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).