1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C32H28F2N4O5S — CID 25268135

IUPAC1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)o1
InChIInChI=1S/C32H28F2N4O5S/c1-41-15-14-35-18-22-7-9-26(42-22)28-17-24-29(44-28)27(10-13-36-24)43-25-8-6-21(16-23(25)34)38-31(40)32(11-12-32)30(39)37-20-4-2-19(33)3-5-20/h2-10,13,16-17,35H,11-12,14-15,18H2,1H3,(H,37,39)(H,38,40)
InChIKeyZRRYYVJYBGDNKG-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.72
Rot. Bonds12

About 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 25268135) has the molecular formula C32H28F2N4O5S and a molecular weight of 618.66 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID25268135
Molecular FormulaC32H28F2N4O5S
Molecular Weight618.66 g/mol
Exact Mass618.17
IUPAC Name1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)o1
InChIInChI=1S/C32H28F2N4O5S/c1-41-15-14-35-18-22-7-9-26(42-22)28-17-24-29(44-28)27(10-13-36-24)43-25-8-6-21(16-23(25)34)38-31(40)32(11-12-32)30(39)37-20-4-2-19(33)3-5-20/h2-10,13,16-17,35H,11-12,14-15,18H2,1H3,(H,37,39)(H,38,40)
InChIKeyZRRYYVJYBGDNKG-UHFFFAOYSA-N
XLogP6.72
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.72
H-Bond Donors ≤ 53
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 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 25268135) is 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)o1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ZRRYYVJYBGDNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O5S/c1-41-15-14-35-18-22-7-9-26(42-22)28-17-24-29(44-28)27(10-13-36-24)43-25-8-6-21(16-23(25)34)38-31(40)32(11-12-32)30(39)37-20-4-2-19(33)3-5-20/h2-10,13,16-17,35H,11-12,14-15,18H2,1H3,(H,37,39)(H,38,40).
What are the key properties of 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 618.66 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 25268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).