5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C19H19F2N5O2S — CID 134502824

IUPAC5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(O)c4ccc(F)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C19H19F2N5O2S/c1-8-9(2)24-25-18-14(8)15(22)16(29-18)17(27)23-11-6-26(7-11)19(28)12-4-3-10(20)5-13(12)21/h3-5,11,19,28H,6-7,22H2,1-2H3,(H,23,27)
InChIKeyOAXOLZMHSRFDGI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.27
Rot. Bonds4

About 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 134502824) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID134502824
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(O)c4ccc(F)cc4F)C3)c(N)c2c1C
InChIInChI=1S/C19H19F2N5O2S/c1-8-9(2)24-25-18-14(8)15(22)16(29-18)17(27)23-11-6-26(7-11)19(28)12-4-3-10(20)5-13(12)21/h3-5,11,19,28H,6-7,22H2,1-2H3,(H,23,27)
InChIKeyOAXOLZMHSRFDGI-UHFFFAOYSA-N
XLogP2.27
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 134502824) is 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(C(O)c4ccc(F)cc4F)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is OAXOLZMHSRFDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-8-9(2)24-25-18-14(8)15(22)16(29-18)17(27)23-11-6-26(7-11)19(28)12-4-3-10(20)5-13(12)21/h3-5,11,19,28H,6-7,22H2,1-2H3,(H,23,27).
What are the key properties of 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[(2,4-difluorophenyl)-hydroxymethyl]azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 134502824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).