1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C33H32F2N3O3PS — CID 58207643

IUPAC1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(P(C)(C)=O)ccc5F)cc4F)c3s2)nc1
InChIInChI=1S/C33H32F2N3O3PS/c1-4-12-36-19-22-5-9-28(38-20-22)32-18-29-33(43-32)31(11-13-37-29)41-30-10-6-21(15-27(30)35)14-24(39)16-23-17-25(42(2,3)40)7-8-26(23)34/h5-11,13,15,17-18,20,36H,4,12,14,16,19H2,1-3H3
InChIKeyFTHLEEYTBGXHNP-UHFFFAOYSA-N
MW619.67 g/mol
LogP7.53
Rot. Bonds12

About 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207643) has the molecular formula C33H32F2N3O3PS and a molecular weight of 619.67 g/mol. Its IUPAC name is 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58207643
Molecular FormulaC33H32F2N3O3PS
Molecular Weight619.67 g/mol
Exact Mass619.19
IUPAC Name1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(P(C)(C)=O)ccc5F)cc4F)c3s2)nc1
InChIInChI=1S/C33H32F2N3O3PS/c1-4-12-36-19-22-5-9-28(38-20-22)32-18-29-33(43-32)31(11-13-37-29)41-30-10-6-21(15-27(30)35)14-24(39)16-23-17-25(42(2,3)40)7-8-26(23)34/h5-11,13,15,17-18,20,36H,4,12,14,16,19H2,1-3H3
InChIKeyFTHLEEYTBGXHNP-UHFFFAOYSA-N
XLogP7.53
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207643) is 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(P(C)(C)=O)ccc5F)cc4F)c3s2)nc1.
What is the InChIKey of 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is FTHLEEYTBGXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N3O3PS/c1-4-12-36-19-22-5-9-28(38-20-22)32-18-29-33(43-32)31(11-13-37-29)41-30-10-6-21(15-27(30)35)14-24(39)16-23-17-25(42(2,3)40)7-8-26(23)34/h5-11,13,15,17-18,20,36H,4,12,14,16,19H2,1-3H3.
What are the key properties of 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 619.67 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-dimethylphosphoryl-2-fluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).