2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

C26H23FN6O — CID 135355483

IUPAC2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NC3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H23FN6O/c1-32-16-22(18-14-30-33(15-18)24-8-4-7-23(27)21(24)12-28)20(11-26(32)34)17-9-10-25(29-13-17)31-19-5-2-3-6-19/h4,7-11,13-16,19H,2-3,5-6H2,1H3,(H,29,31)
InChIKeyJKMNFSLYTMFKFP-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.67
Rot. Bonds5

About 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355483) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355483
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC Name2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NC3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H23FN6O/c1-32-16-22(18-14-30-33(15-18)24-8-4-7-23(27)21(24)12-28)20(11-26(32)34)17-9-10-25(29-13-17)31-19-5-2-3-6-19/h4,7-11,13-16,19H,2-3,5-6H2,1H3,(H,29,31)
InChIKeyJKMNFSLYTMFKFP-UHFFFAOYSA-N
XLogP4.67
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355483) is 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NC3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is JKMNFSLYTMFKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c1-32-16-22(18-14-30-33(15-18)24-8-4-7-23(27)21(24)12-28)20(11-26(32)34)17-9-10-25(29-13-17)31-19-5-2-3-6-19/h4,7-11,13-16,19H,2-3,5-6H2,1H3,(H,29,31).
What are the key properties of 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 454.51 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(cyclopentylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).