1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H32F2N4O3S — CID 67348672

IUPAC1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C#Cc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)c2s1)N1CCCCC1
InChIInChI=1S/C34H32F2N4O3S/c1-33(2,39-18-4-3-5-19-39)14-12-25-21-27-30(44-25)29(13-17-38-27)43-28-11-10-24(20-26(28)36)40(23-8-6-22(35)7-9-23)32(42)34(15-16-34)31(37)41/h6-11,13,17,20-21H,3-5,15-16,18-19H2,1-2H3,(H2,37,41)
InChIKeyYNERDQLZHZRWNJ-UHFFFAOYSA-N
MW614.72 g/mol
LogP6.91
Rot. Bonds7

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

1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 67348672) has the molecular formula C34H32F2N4O3S and a molecular weight of 614.72 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)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-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID67348672
Molecular FormulaC34H32F2N4O3S
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCC(C)(C#Cc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)c2s1)N1CCCCC1
InChIInChI=1S/C34H32F2N4O3S/c1-33(2,39-18-4-3-5-19-39)14-12-25-21-27-30(44-25)29(13-17-38-27)43-28-11-10-24(20-26(28)36)40(23-8-6-22(35)7-9-23)32(42)34(15-16-34)31(37)41/h6-11,13,17,20-21H,3-5,15-16,18-19H2,1-2H3,(H2,37,41)
InChIKeyYNERDQLZHZRWNJ-UHFFFAOYSA-N
XLogP6.91
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)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-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 67348672) is 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)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-(3-methyl-3-piperidin-1-ylbut-1-ynyl)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-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CC(C)(C#Cc1cc2nccc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3F)c2s1)N1CCCCC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is YNERDQLZHZRWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O3S/c1-33(2,39-18-4-3-5-19-39)14-12-25-21-27-30(44-25)29(13-17-38-27)43-28-11-10-24(20-26(28)36)40(23-8-6-22(35)7-9-23)32(42)34(15-16-34)31(37)41/h6-11,13,17,20-21H,3-5,15-16,18-19H2,1-2H3,(H2,37,41).
What are the key properties of 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 614.72 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[2-(3-methyl-3-piperidin-1-ylbut-1-ynyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).