5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide

C33H29FN6O4S — CID 139382911

IUPAC5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide
SMILESCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(C(=O)NC4CCNCC4)nc3)cc2C1=O
InChIInChI=1S/C33H29FN6O4S/c1-44-28-9-7-23(34)17-26(28)29(31(42)39-33-36-14-15-45-33)40-19-22-6-4-20(16-25(22)32(40)43)2-3-21-5-8-27(37-18-21)30(41)38-24-10-12-35-13-11-24/h4-9,14-18,24,29,35H,10-13,19H2,1H3,(H,38,41)(H,36,39,42)
InChIKeyXXXVCWZXJXHHPD-UHFFFAOYSA-N
MW624.70 g/mol
LogP3.90
Rot. Bonds7

About 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide

5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide (PubChem CID 139382911) has the molecular formula C33H29FN6O4S and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide
PubChem CID139382911
Molecular FormulaC33H29FN6O4S
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide
SMILESCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(C(=O)NC4CCNCC4)nc3)cc2C1=O
InChIInChI=1S/C33H29FN6O4S/c1-44-28-9-7-23(34)17-26(28)29(31(42)39-33-36-14-15-45-33)40-19-22-6-4-20(16-25(22)32(40)43)2-3-21-5-8-27(37-18-21)30(41)38-24-10-12-35-13-11-24/h4-9,14-18,24,29,35H,10-13,19H2,1H3,(H,38,41)(H,36,39,42)
InChIKeyXXXVCWZXJXHHPD-UHFFFAOYSA-N
XLogP3.90
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide (CID 139382911) is 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide is COc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(C(=O)NC4CCNCC4)nc3)cc2C1=O.
What is the InChIKey of 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?
The InChIKey is XXXVCWZXJXHHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN6O4S/c1-44-28-9-7-23(34)17-26(28)29(31(42)39-33-36-14-15-45-33)40-19-22-6-4-20(16-25(22)32(40)43)2-3-21-5-8-27(37-18-21)30(41)38-24-10-12-35-13-11-24/h4-9,14-18,24,29,35H,10-13,19H2,1H3,(H,38,41)(H,36,39,42).
What are the key properties of 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?
5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[1-(5-fluoro-2-methoxyphenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 139382911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).