5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide

C26H28FN7O3S — CID 57489646

About 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide

5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide (PubChem CID 57489646) has the molecular formula C26H28FN7O3S and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide
• PubChem CID: 57489646
• Molecular Formula: C26H28FN7O3S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.20
• IUPAC Name: 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)c1cc(F)c(C2=CC(NC(=O)Nc3nccs3)CCC2)nc1Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C26H28FN7O3S/c27-21-15-20(23(28)35)24(30-17-4-6-19(7-5-17)34-9-11-37-12-10-34)32-22(21)16-2-1-3-18(14-16)31-25(36)33-26-29-8-13-38-26/h4-8,13-15,18H,1-3,9-12H2,(H2,28,35)(H,30,32)(H2,29,31,33,36)
• InChIKey: DHGJRACAZOFBKI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide (CID 57489646) is 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide is NC(=O)c1cc(F)c(C2=CC(NC(=O)Nc3nccs3)CCC2)nc1Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?

The InChIKey is DHGJRACAZOFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3S/c27-21-15-20(23(28)35)24(30-17-4-6-19(7-5-17)34-9-11-37-12-10-34)32-22(21)16-2-1-3-18(14-16)31-25(36)33-26-29-8-13-38-26/h4-8,13-15,18H,1-3,9-12H2,(H2,28,35)(H,30,32)(H2,29,31,33,36).

What are the key properties of 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide?

5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(4-morpholin-4-ylanilino)-6-[3-(1,3-thiazol-2-ylcarbamoylamino)cyclohexen-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 57489646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).