(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol

C20H22F3N5OS — CID 126496510

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol
SMILESCc1nnc2sc(C(O)NC3CCN(c4ccccc4C(F)(F)F)C3)c(N)c2c1C
InChIInChI=1S/C20H22F3N5OS/c1-10-11(2)26-27-19-15(10)16(24)17(30-19)18(29)25-12-7-8-28(9-12)14-6-4-3-5-13(14)20(21,22)23/h3-6,12,18,25,29H,7-9,24H2,1-2H3
InChIKeyVEQMKIONLNYPNR-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.77
Rot. Bonds4

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol (PubChem CID 126496510) has the molecular formula C20H22F3N5OS and a molecular weight of 437.49 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol
PubChem CID126496510
Molecular FormulaC20H22F3N5OS
Molecular Weight437.49 g/mol
Exact Mass437.15
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol
SMILESCc1nnc2sc(C(O)NC3CCN(c4ccccc4C(F)(F)F)C3)c(N)c2c1C
InChIInChI=1S/C20H22F3N5OS/c1-10-11(2)26-27-19-15(10)16(24)17(30-19)18(29)25-12-7-8-28(9-12)14-6-4-3-5-13(14)20(21,22)23/h3-6,12,18,25,29H,7-9,24H2,1-2H3
InChIKeyVEQMKIONLNYPNR-UHFFFAOYSA-N
XLogP3.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol (CID 126496510) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol is Cc1nnc2sc(C(O)NC3CCN(c4ccccc4C(F)(F)F)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol?
The InChIKey is VEQMKIONLNYPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-10-11(2)26-27-19-15(10)16(24)17(30-19)18(29)25-12-7-8-28(9-12)14-6-4-3-5-13(14)20(21,22)23/h3-6,12,18,25,29H,7-9,24H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol has a molecular weight of 437.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methanol is sourced from PubChem (CID 126496510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).