N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide

C45H44F2N10O4S — CID 156798531

About N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide

N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (PubChem CID 156798531) has the molecular formula C45H44F2N10O4S and a molecular weight of 858.98 g/mol. Its IUPAC name is N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
• PubChem CID: 156798531
• Molecular Formula: C45H44F2N10O4S
• Molecular Weight: 858.98 g/mol
• Exact Mass: 858.32
• IUPAC Name: N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide
• SMILES: Nc1ccc(C2CCN(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C45H44F2N10O4S/c46-35-21-28(20-33-34(35)24-57(44(33)61)41(43(60)53-45-49-13-19-62-45)40-38-2-1-14-56(38)26-51-40)4-3-27-5-8-37(50-23-27)42(59)52-31-11-17-55(18-12-31)39(58)25-54-15-9-29(10-16-54)32-7-6-30(48)22-36(32)47/h5-8,13,19-23,26,29,31,41H,1-2,9-12,14-18,24-25,48H2,(H,52,59)(H,49,53,60)
• InChIKey: PMFGSUZWRWGKDV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?

The IUPAC name of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide (CID 156798531) is N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is Nc1ccc(C2CCN(CC(=O)N3CCC(NC(=O)c4ccc(C#Cc5cc(F)c6c(c5)C(=O)N(C(C(=O)Nc5nccs5)c5ncn7c5CCC7)C6)cn4)CC3)CC2)c(F)c1.

What is the InChIKey of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?

The InChIKey is PMFGSUZWRWGKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N10O4S/c46-35-21-28(20-33-34(35)24-57(44(33)61)41(43(60)53-45-49-13-19-62-45)40-38-2-1-14-56(38)26-51-40)4-3-27-5-8-37(50-23-27)42(59)52-31-11-17-55(18-12-31)39(58)25-54-15-9-29(10-16-54)32-7-6-30(48)22-36(32)47/h5-8,13,19-23,26,29,31,41H,1-2,9-12,14-18,24-25,48H2,(H,52,59)(H,49,53,60).

What are the key properties of N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide?

N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide has a molecular weight of 858.98 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetyl]piperidin-4-yl]-5-[2-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 156798531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).