1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one

C32H26F5N3O3S — CID 149038111

IUPAC1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCOCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)n1
InChIInChI=1S/C32H26F5N3O3S/c1-42-12-11-38-18-22-3-2-4-26(40-22)30-17-27-31(44-30)29(9-10-39-27)43-28-8-5-19(14-25(28)34)13-23(41)16-20-15-21(32(35,36)37)6-7-24(20)33/h2-10,14-15,17,38H,11-13,16,18H2,1H3
InChIKeyQHAHCTPWNVEGRG-UHFFFAOYSA-N
MW627.64 g/mol
LogP7.54
Rot. Bonds12

About 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one

1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 149038111) has the molecular formula C32H26F5N3O3S and a molecular weight of 627.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID149038111
Molecular FormulaC32H26F5N3O3S
Molecular Weight627.64 g/mol
Exact Mass627.16
IUPAC Name1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCOCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)n1
InChIInChI=1S/C32H26F5N3O3S/c1-42-12-11-38-18-22-3-2-4-26(40-22)30-17-27-31(44-30)29(9-10-39-27)43-28-8-5-19(14-25(28)34)13-23(41)16-20-15-21(32(35,36)37)6-7-24(20)33/h2-10,14-15,17,38H,11-13,16,18H2,1H3
InChIKeyQHAHCTPWNVEGRG-UHFFFAOYSA-N
XLogP7.54
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Related Compounds

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3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
7-(4-Fluorophenyl)-2-[(6-fluoro-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155515940
7-(4-Fluorophenyl)-2-[(6-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155551226
7-(4-Fluorophenyl)-2-[(2-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155564600
2-[(6-Fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
CID 155514808
7-(4-Fluorophenyl)-2-[(6-methoxy-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155523578
7-(4-Fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155538435
Tyrosine kinase-IN-6
CID 139511480
4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 139511579

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one (CID 149038111) is 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is COCCNCc1cccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(F)(F)F)ccc5F)cc4F)c3s2)n1.
What is the InChIKey of 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is QHAHCTPWNVEGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N3O3S/c1-42-12-11-38-18-22-3-2-4-26(40-22)30-17-27-31(44-30)29(9-10-39-27)43-28-8-5-19(14-25(28)34)13-23(41)16-20-15-21(32(35,36)37)6-7-24(20)33/h2-10,14-15,17,38H,11-13,16,18H2,1H3.
What are the key properties of 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one?
1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 627.64 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[6-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 149038111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).