N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide

C32H29F2N5O4S — CID 25212244

IUPACN-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(F)cc5)cc4F)c3s2)nc1
InChIInChI=1S/C32H29F2N5O4S/c1-39(23-7-4-21(33)5-8-23)31(41)17-30(40)38-22-6-10-27(24(34)15-22)43-28-11-12-36-26-16-29(44-32(26)28)25-9-3-20(19-37-25)18-35-13-14-42-2/h3-12,15-16,19,35H,13-14,17-18H2,1-2H3,(H,38,40)
InChIKeyBXMNCZFPOFVYSI-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.16
Rot. Bonds12

About N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide

N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide (PubChem CID 25212244) has the molecular formula C32H29F2N5O4S and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
PubChem CID25212244
Molecular FormulaC32H29F2N5O4S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC NameN-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(F)cc5)cc4F)c3s2)nc1
InChIInChI=1S/C32H29F2N5O4S/c1-39(23-7-4-21(33)5-8-23)31(41)17-30(40)38-22-6-10-27(24(34)15-22)43-28-11-12-36-26-16-29(44-32(26)28)25-9-3-20(19-37-25)18-35-13-14-42-2/h3-12,15-16,19,35H,13-14,17-18H2,1-2H3,(H,38,40)
InChIKeyBXMNCZFPOFVYSI-UHFFFAOYSA-N
XLogP6.16
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?
The IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide (CID 25212244) is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?
The canonical SMILES for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)N(C)c5ccc(F)cc5)cc4F)c3s2)nc1.
What is the InChIKey of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?
The InChIKey is BXMNCZFPOFVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4S/c1-39(23-7-4-21(33)5-8-23)31(41)17-30(40)38-22-6-10-27(24(34)15-22)43-28-11-12-36-26-16-29(44-32(26)28)25-9-3-20(19-37-25)18-35-13-14-42-2/h3-12,15-16,19,35H,13-14,17-18H2,1-2H3,(H,38,40).
What are the key properties of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide?
N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide has a molecular weight of 617.68 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-(4-fluorophenyl)-N'-methylpropanediamide is sourced from PubChem (CID 25212244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).