5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C21H22FN5O2S — CID 122691556

IUPAC5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(C(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1
InChIInChI=1S/C21H22FN5O2S/c1-10-4-5-14(15(22)8-10)21(29)27-7-6-13(9-27)24-19(28)18-17(23)16-11(2)12(3)25-26-20(16)30-18/h4-5,8,13H,6-7,9,23H2,1-3H3,(H,24,28)
InChIKeyGYDGTVWSTDONCR-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.98
Rot. Bonds3

About 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691556) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691556
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(C(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1
InChIInChI=1S/C21H22FN5O2S/c1-10-4-5-14(15(22)8-10)21(29)27-7-6-13(9-27)24-19(28)18-17(23)16-11(2)12(3)25-26-20(16)30-18/h4-5,8,13H,6-7,9,23H2,1-3H3,(H,24,28)
InChIKeyGYDGTVWSTDONCR-UHFFFAOYSA-N
XLogP2.98
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 122691556) is 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1ccc(C(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c(F)c1.
What is the InChIKey of 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is GYDGTVWSTDONCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-10-4-5-14(15(22)8-10)21(29)27-7-6-13(9-27)24-19(28)18-17(23)16-11(2)12(3)25-26-20(16)30-18/h4-5,8,13H,6-7,9,23H2,1-3H3,(H,24,28).
What are the key properties of 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(2-fluoro-4-methylbenzoyl)pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).