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

C31H26F3N3O2S — CID 58207742

IUPAC1-(2,4-difluorophenyl)-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)Cc5ccc(F)cc5F)cc4F)c3s2)nc1
InChIInChI=1S/C31H26F3N3O2S/c1-2-10-35-17-20-3-7-26(37-18-20)30-16-27-31(40-30)29(9-11-36-27)39-28-8-4-19(13-25(28)34)12-23(38)14-21-5-6-22(32)15-24(21)33/h3-9,11,13,15-16,18,35H,2,10,12,14,17H2,1H3
InChIKeyPNUJNNBMKPJGAQ-UHFFFAOYSA-N
MW561.63 g/mol
LogP7.42
Rot. Bonds11

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

1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207742) has the molecular formula C31H26F3N3O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58207742
Molecular FormulaC31H26F3N3O2S
Molecular Weight561.63 g/mol
Exact Mass561.17
IUPAC Name1-(2,4-difluorophenyl)-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)Cc5ccc(F)cc5F)cc4F)c3s2)nc1
InChIInChI=1S/C31H26F3N3O2S/c1-2-10-35-17-20-3-7-26(37-18-20)30-16-27-31(40-30)29(9-11-36-27)39-28-8-4-19(13-25(28)34)12-23(38)14-21-5-6-22(32)15-24(21)33/h3-9,11,13,15-16,18,35H,2,10,12,14,17H2,1H3
InChIKeyPNUJNNBMKPJGAQ-UHFFFAOYSA-N
XLogP7.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207742) is 1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)Cc5ccc(F)cc5F)cc4F)c3s2)nc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is PNUJNNBMKPJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2S/c1-2-10-35-17-20-3-7-26(37-18-20)30-16-27-31(40-30)29(9-11-36-27)39-28-8-4-19(13-25(28)34)12-23(38)14-21-5-6-22(32)15-24(21)33/h3-9,11,13,15-16,18,35H,2,10,12,14,17H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-(2,4-difluorophenyl)-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 561.63 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-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 58207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).