4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile

C26H25FN6O — CID 118920637

IUPAC4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCOc1nc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)cc1N1CCC(N)CC1
InChIInChI=1S/C26H25FN6O/c1-32-15-19-11-17(5-6-23(19)31-32)25-21(16-3-4-18(14-28)22(27)12-16)13-24(26(30-25)34-2)33-9-7-20(29)8-10-33/h3-6,11-13,15,20H,7-10,29H2,1-2H3
InChIKeyQSYSJHSIELNWMF-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.25
Rot. Bonds4

About 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile

4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 118920637) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID118920637
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile
SMILESCOc1nc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)cc1N1CCC(N)CC1
InChIInChI=1S/C26H25FN6O/c1-32-15-19-11-17(5-6-23(19)31-32)25-21(16-3-4-18(14-28)22(27)12-16)13-24(26(30-25)34-2)33-9-7-20(29)8-10-33/h3-6,11-13,15,20H,7-10,29H2,1-2H3
InChIKeyQSYSJHSIELNWMF-UHFFFAOYSA-N
XLogP4.25
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile (CID 118920637) is 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile is COc1nc(-c2ccc3nn(C)cc3c2)c(-c2ccc(C#N)c(F)c2)cc1N1CCC(N)CC1.
What is the InChIKey of 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is QSYSJHSIELNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-32-15-19-11-17(5-6-23(19)31-32)25-21(16-3-4-18(14-28)22(27)12-16)13-24(26(30-25)34-2)33-9-7-20(29)8-10-33/h3-6,11-13,15,20H,7-10,29H2,1-2H3.
What are the key properties of 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile?
4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 456.53 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminopiperidin-1-yl)-6-methoxy-2-(2-methylindazol-5-yl)-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118920637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).