N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide

C20H22FN7O — CID 90216598

IUPACN-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide
SMILESCN(C)CCCCn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
InChIInChI=1S/C20H22FN7O/c1-27(2)9-3-4-10-28-18-6-5-14(21)11-16(18)19(26-28)25-17-12-23-8-7-15(17)20(29)24-13-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyOICXADQLCUCUMI-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.87
Rot. Bonds8

About N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide

N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide (PubChem CID 90216598) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide
PubChem CID90216598
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC NameN-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide
SMILESCN(C)CCCCn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21
InChIInChI=1S/C20H22FN7O/c1-27(2)9-3-4-10-28-18-6-5-14(21)11-16(18)19(26-28)25-17-12-23-8-7-15(17)20(29)24-13-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyOICXADQLCUCUMI-UHFFFAOYSA-N
XLogP2.87
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide?
The IUPAC name of N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide (CID 90216598) is N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide is CN(C)CCCCn1nc(Nc2cnccc2C(=O)NC#N)c2cc(F)ccc21.
What is the InChIKey of N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide?
The InChIKey is OICXADQLCUCUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-27(2)9-3-4-10-28-18-6-5-14(21)11-16(18)19(26-28)25-17-12-23-8-7-15(17)20(29)24-13-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide?
N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-fluoroindazol-3-yl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 90216598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).