2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

C18H17FN4OS — CID 58103190

IUPAC2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCNC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C18H17FN4OS/c19-12-3-1-11(2-4-12)15-8-13-14(7-10-5-6-21-9-10)22-23-16(18(20)24)17(13)25-15/h1-4,8,10,21H,5-7,9H2,(H2,20,24)
InChIKeyGUQAJRUCIVCSHZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide

2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 58103190) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID58103190
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
SMILESNC(=O)c1nnc(CC2CCNC2)c2cc(-c3ccc(F)cc3)sc12
InChIInChI=1S/C18H17FN4OS/c19-12-3-1-11(2-4-12)15-8-13-14(7-10-5-6-21-9-10)22-23-16(18(20)24)17(13)25-15/h1-4,8,10,21H,5-7,9H2,(H2,20,24)
InChIKeyGUQAJRUCIVCSHZ-UHFFFAOYSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide (CID 58103190) is 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is NC(=O)c1nnc(CC2CCNC2)c2cc(-c3ccc(F)cc3)sc12.
What is the InChIKey of 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is GUQAJRUCIVCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-12-3-1-11(2-4-12)15-8-13-14(7-10-5-6-21-9-10)22-23-16(18(20)24)17(13)25-15/h1-4,8,10,21H,5-7,9H2,(H2,20,24).
What are the key properties of 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide?
2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 58103190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).