2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

C35H36FN9O4S — CID 178001830

About 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 178001830) has the molecular formula C35H36FN9O4S and a molecular weight of 697.80 g/mol. Its IUPAC name is 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 178001830
• Molecular Formula: C35H36FN9O4S
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.26
• IUPAC Name: 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5ccccc5F)s4)n3)cc2N2CC(C)(C#N)C2)C(COC)C1
• InChI: InChI=1S/C35H36FN9O4S/c1-5-30(46)43-12-13-45(23(17-43)18-48-3)32-27(44-20-35(2,19-37)21-44)14-22(15-38-32)25-10-11-28(49-4)31(40-25)42-34-39-16-29(50-34)33(47)41-26-9-7-6-8-24(26)36/h5-11,14-16,23H,1,12-13,17-18,20-21H2,2-4H3,(H,41,47)(H,39,40,42)
• InChIKey: PJLZKNLLXVZCON-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (CID 178001830) is 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5ccccc5F)s4)n3)cc2N2CC(C)(C#N)C2)C(COC)C1.

What is the InChIKey of 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is PJLZKNLLXVZCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O4S/c1-5-30(46)43-12-13-45(23(17-43)18-48-3)32-27(44-20-35(2,19-37)21-44)14-22(15-38-32)25-10-11-28(49-4)31(40-25)42-34-39-16-29(50-34)33(47)41-26-9-7-6-8-24(26)36/h5-11,14-16,23H,1,12-13,17-18,20-21H2,2-4H3,(H,41,47)(H,39,40,42).

What are the key properties of 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 697.80 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-(3-cyano-3-methylazetidin-1-yl)-6-[2-(methoxymethyl)-4-prop-2-enoylpiperazin-1-yl]-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).