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

C25H21FN6O — CID 135355560

IUPAC2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NCC3CC3)nc2)cc1=O
InChIInChI=1S/C25H21FN6O/c1-31-15-21(18-13-30-32(14-18)23-4-2-3-22(26)20(23)10-27)19(9-25(31)33)17-7-8-24(29-12-17)28-11-16-5-6-16/h2-4,7-9,12-16H,5-6,11H2,1H3,(H,28,29)
InChIKeyZCYMIVMSGILCCD-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.13
Rot. Bonds6

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

2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355560) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355560
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NCC3CC3)nc2)cc1=O
InChIInChI=1S/C25H21FN6O/c1-31-15-21(18-13-30-32(14-18)23-4-2-3-22(26)20(23)10-27)19(9-25(31)33)17-7-8-24(29-12-17)28-11-16-5-6-16/h2-4,7-9,12-16H,5-6,11H2,1H3,(H,28,29)
InChIKeyZCYMIVMSGILCCD-UHFFFAOYSA-N
XLogP4.13
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.13
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-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355560) is 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(NCC3CC3)nc2)cc1=O.
What is the InChIKey of 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is ZCYMIVMSGILCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-31-15-21(18-13-30-32(14-18)23-4-2-3-22(26)20(23)10-27)19(9-25(31)33)17-7-8-24(29-12-17)28-11-16-5-6-16/h2-4,7-9,12-16H,5-6,11H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 440.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(cyclopropylmethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).