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

C32H33FN8O4S — CID 178001918

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

N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178001918) has the molecular formula C32H33FN8O4S and a molecular weight of 644.73 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178001918
• Molecular Formula: C32H33FN8O4S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5ccccc5F)s4)n3)cc2N2CCOCC2)CC1
• InChI: InChI=1S/C32H33FN8O4S/c1-3-28(42)40-10-12-41(13-11-40)30-25(39-14-16-45-17-15-39)18-21(19-34-30)23-8-9-26(44-2)29(36-23)38-32-35-20-27(46-32)31(43)37-24-7-5-4-6-22(24)33/h3-9,18-20H,1,10-17H2,2H3,(H,37,43)(H,35,36,38)
• InChIKey: ROJOJQOFDIJJTK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178001918) is N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5ccccc5F)s4)n3)cc2N2CCOCC2)CC1.

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

The InChIKey is ROJOJQOFDIJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O4S/c1-3-28(42)40-10-12-41(13-11-40)30-25(39-14-16-45-17-15-39)18-21(19-34-30)23-8-9-26(44-2)29(36-23)38-32-35-20-27(46-32)31(43)37-24-7-5-4-6-22(24)33/h3-9,18-20H,1,10-17H2,2H3,(H,37,43)(H,35,36,38).

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

N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 644.73 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[[3-methoxy-6-[5-morpholin-4-yl-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).