N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide

C23H21FN6O — CID 55910719

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc2ccccc21
InChIInChI=1S/C23H21FN6O/c1-29-20-7-3-2-5-15(20)13-21(29)23(31)27-12-4-6-19-18(14-25)22(26)30(28-19)17-10-8-16(24)9-11-17/h2-3,5,7-11,13H,4,6,12,26H2,1H3,(H,27,31)
InChIKeyLGTLQIAGBIZCSI-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.32
Rot. Bonds6

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide (PubChem CID 55910719) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
PubChem CID55910719
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc2ccccc21
InChIInChI=1S/C23H21FN6O/c1-29-20-7-3-2-5-15(20)13-21(29)23(31)27-12-4-6-19-18(14-25)22(26)30(28-19)17-10-8-16(24)9-11-17/h2-3,5,7-11,13H,4,6,12,26H2,1H3,(H,27,31)
InChIKeyLGTLQIAGBIZCSI-UHFFFAOYSA-N
XLogP3.32
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide (CID 55910719) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc2ccccc21.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide?
The InChIKey is LGTLQIAGBIZCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-29-20-7-3-2-5-15(20)13-21(29)23(31)27-12-4-6-19-18(14-25)22(26)30(28-19)17-10-8-16(24)9-11-17/h2-3,5,7-11,13H,4,6,12,26H2,1H3,(H,27,31).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 55910719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).