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

C20H21F2N5O3S2 — CID 122691496

IUPAC5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(S(=O)(=O)c4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C20H21F2N5O3S2/c1-10-11(2)25-26-19-15(10)16(23)17(31-19)18(28)24-13-8-27(9-13)32(29,30)14-6-4-12(5-7-14)20(3,21)22/h4-7,13H,8-9,23H2,1-3H3,(H,24,28)
InChIKeyVTVPINQIPVHHPI-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.80
Rot. Bonds5

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

5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691496) has the molecular formula C20H21F2N5O3S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691496
Molecular FormulaC20H21F2N5O3S2
Molecular Weight481.55 g/mol
Exact Mass481.11
IUPAC Name5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(S(=O)(=O)c4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C20H21F2N5O3S2/c1-10-11(2)25-26-19-15(10)16(23)17(31-19)18(28)24-13-8-27(9-13)32(29,30)14-6-4-12(5-7-14)20(3,21)22/h4-7,13H,8-9,23H2,1-3H3,(H,24,28)
InChIKeyVTVPINQIPVHHPI-UHFFFAOYSA-N
XLogP2.80
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 122691496) is 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(S(=O)(=O)c4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is VTVPINQIPVHHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S2/c1-10-11(2)25-26-19-15(10)16(23)17(31-19)18(28)24-13-8-27(9-13)32(29,30)14-6-4-12(5-7-14)20(3,21)22/h4-7,13H,8-9,23H2,1-3H3,(H,24,28).
What are the key properties of 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[4-(1,1-difluoroethyl)phenyl]sulfonylazetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).