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

C21H23F2N5O2S — CID 122691440

IUPAC5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CCN(c4ccc(OC(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C21H23F2N5O2S/c1-11-12(2)26-27-20-16(11)17(24)18(31-20)19(29)25-13-8-9-28(10-13)14-4-6-15(7-5-14)30-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29)
InChIKeyWZMKPPOBQNYIMX-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.89
Rot. Bonds5

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

5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 122691440) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID122691440
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CCN(c4ccc(OC(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C21H23F2N5O2S/c1-11-12(2)26-27-20-16(11)17(24)18(31-20)19(29)25-13-8-9-28(10-13)14-4-6-15(7-5-14)30-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29)
InChIKeyWZMKPPOBQNYIMX-UHFFFAOYSA-N
XLogP3.89
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 122691440) is 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CCN(c4ccc(OC(C)(F)F)cc4)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is WZMKPPOBQNYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-11-12(2)26-27-20-16(11)17(24)18(31-20)19(29)25-13-8-9-28(10-13)14-4-6-15(7-5-14)30-21(3,22)23/h4-7,13H,8-10,24H2,1-3H3,(H,25,29).
What are the key properties of 5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[1-[4-(1,1-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.89, 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-difluoroethoxy)phenyl]pyrrolidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 122691440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).