5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C21H23F2N5O4S2 — CID 122691539

IUPAC5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CCN(S(=O)(=O)c4ccccc4OC(C)(F)F)C3)c(N)c2c1C
InChIInChI=1S/C21H23F2N5O4S2/c1-11-12(2)26-27-20-16(11)17(24)18(33-20)19(29)25-13-8-9-28(10-13)34(30,31)15-7-5-4-6-14(15)32-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29)
InChIKeyYNDOZUBOXHSYRT-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.07
Rot. Bonds6

About 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691539) has the molecular formula C21H23F2N5O4S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691539
Molecular FormulaC21H23F2N5O4S2
Molecular Weight511.58 g/mol
Exact Mass511.12
IUPAC Name5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CCN(S(=O)(=O)c4ccccc4OC(C)(F)F)C3)c(N)c2c1C
InChIInChI=1S/C21H23F2N5O4S2/c1-11-12(2)26-27-20-16(11)17(24)18(33-20)19(29)25-13-8-9-28(10-13)34(30,31)15-7-5-4-6-14(15)32-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29)
InChIKeyYNDOZUBOXHSYRT-UHFFFAOYSA-N
XLogP3.07
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 122691539) is 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CCN(S(=O)(=O)c4ccccc4OC(C)(F)F)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is YNDOZUBOXHSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4S2/c1-11-12(2)26-27-20-16(11)17(24)18(33-20)19(29)25-13-8-9-28(10-13)34(30,31)15-7-5-4-6-14(15)32-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29).
What are the key properties of 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[2-(1,1-difluoroethoxy)phenyl]sulfonylpyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).