5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C21H18FN5OS — CID 89777151

IUPAC5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)C4=C(N=CC=C4)F)N)C
InChIInChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
InChIKeyBPGQEZBPFDQHIA-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.90
Rot. Bonds4

About 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 89777151) has the molecular formula C21H18FN5OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID89777151
Molecular FormulaC21H18FN5OS
Molecular Weight407.50 g/mol
Exact Mass407.12
IUPAC Name5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)C4=C(N=CC=C4)F)N)C
InChIInChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28)
InChIKeyBPGQEZBPFDQHIA-UHFFFAOYSA-N
XLogP3.90
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity575

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 89777151) is 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)C4=C(N=CC=C4)F)N)C.
What is the InChIKey of 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is BPGQEZBPFDQHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-11-12(2)26-27-21-16(11)17(23)18(29-21)20(28)25-10-13-5-7-14(8-6-13)15-4-3-9-24-19(15)22/h3-9H,10,23H2,1-2H3,(H,25,28).
What are the key properties of 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 89777151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).