3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile

C26H28FN5O — CID 71540848

IUPAC3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)c(F)c2)c1
InChIInChI=1S/C26H28FN5O/c1-31(2)21-9-12-32(13-10-21)24-6-5-20(16-23(24)27)30-26-15-19(8-11-29-26)22-14-18(17-28)4-7-25(22)33-3/h4-8,11,14-16,21H,9-10,12-13H2,1-3H3,(H,29,30)
InChIKeyKXMSGPHFWCUEMO-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.04
Rot. Bonds6

About 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile

3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile (PubChem CID 71540848) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile
PubChem CID71540848
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)c(F)c2)c1
InChIInChI=1S/C26H28FN5O/c1-31(2)21-9-12-32(13-10-21)24-6-5-20(16-23(24)27)30-26-15-19(8-11-29-26)22-14-18(17-28)4-7-25(22)33-3/h4-8,11,14-16,21H,9-10,12-13H2,1-3H3,(H,29,30)
InChIKeyKXMSGPHFWCUEMO-UHFFFAOYSA-N
XLogP5.04
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile (CID 71540848) is 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)c(F)c2)c1.
What is the InChIKey of 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile?
The InChIKey is KXMSGPHFWCUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-31(2)21-9-12-32(13-10-21)24-6-5-20(16-23(24)27)30-26-15-19(8-11-29-26)22-14-18(17-28)4-7-25(22)33-3/h4-8,11,14-16,21H,9-10,12-13H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile?
3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile has a molecular weight of 445.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]-4-pyridinyl]-4-methoxybenzonitrile is sourced from PubChem (CID 71540848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).