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

C34H31F2N5O4S — CID 53482224

IUPAC1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1
InChIInChI=1S/C34H31F2N5O4S/c1-44-17-16-37-14-10-21-2-8-26(39-20-21)30-19-27-31(46-30)29(11-15-38-27)45-28-9-7-24(18-25(28)36)41-33(43)34(12-13-34)32(42)40-23-5-3-22(35)4-6-23/h2-9,11,15,18-20,37H,10,12-14,16-17H2,1H3,(H,40,42)(H,41,43)
InChIKeyNMXIXZLNLQPVED-UHFFFAOYSA-N
MW643.72 g/mol
LogP6.56
Rot. Bonds13

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

1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 53482224) has the molecular formula C34H31F2N5O4S and a molecular weight of 643.72 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]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-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID53482224
Molecular FormulaC34H31F2N5O4S
Molecular Weight643.72 g/mol
Exact Mass643.21
IUPAC Name1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1
InChIInChI=1S/C34H31F2N5O4S/c1-44-17-16-37-14-10-21-2-8-26(39-20-21)30-19-27-31(46-30)29(11-15-38-27)45-28-9-7-24(18-25(28)36)41-33(43)34(12-13-34)32(42)40-23-5-3-22(35)4-6-23/h2-9,11,15,18-20,37H,10,12-14,16-17H2,1H3,(H,40,42)(H,41,43)
InChIKeyNMXIXZLNLQPVED-UHFFFAOYSA-N
XLogP6.56
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 56.56
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-(2-methoxyethylamino)ethyl]-2-pyridinyl]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-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 53482224) is 1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]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-(2-methoxyethylamino)ethyl]-2-pyridinyl]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-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCCNCCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is NMXIXZLNLQPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O4S/c1-44-17-16-37-14-10-21-2-8-26(39-20-21)30-19-27-31(46-30)29(11-15-38-27)45-28-9-7-24(18-25(28)36)41-33(43)34(12-13-34)32(42)40-23-5-3-22(35)4-6-23/h2-9,11,15,18-20,37H,10,12-14,16-17H2,1H3,(H,40,42)(H,41,43).
What are the key properties of 1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-[5-[2-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 643.72 g/mol, XLogP of 6.56, 13 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-(2-methoxyethylamino)ethyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 53482224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).