5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide

C25H24Cl2F2N4O4S — CID 174232822

About 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide

5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide (PubChem CID 174232822) has the molecular formula C25H24Cl2F2N4O4S and a molecular weight of 585.46 g/mol. Its IUPAC name is 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide
• PubChem CID: 174232822
• Molecular Formula: C25H24Cl2F2N4O4S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.09
• IUPAC Name: 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide
• SMILES: Nc1cc(F)ccc1-c1cc(Cl)c(C(=O)Nc2cnc(C(=O)NCC3CCS(O)(O)CC3)c(Cl)c2)cc1F
• InChI: InChI=1S/C25H24Cl2F2N4O4S/c26-19-9-17(16-2-1-14(28)7-22(16)30)21(29)10-18(19)24(34)33-15-8-20(27)23(31-12-15)25(35)32-11-13-3-5-38(36,37)6-4-13/h1-2,7-10,12-13,36-37H,3-6,11,30H2,(H,32,35)(H,33,34)
• InChIKey: HIKZTTABUPYBBN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 137.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide?

The IUPAC name of 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide (CID 174232822) is 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide is Nc1cc(F)ccc1-c1cc(Cl)c(C(=O)Nc2cnc(C(=O)NCC3CCS(O)(O)CC3)c(Cl)c2)cc1F.

What is the InChIKey of 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide?

The InChIKey is HIKZTTABUPYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O4S/c26-19-9-17(16-2-1-14(28)7-22(16)30)21(29)10-18(19)24(34)33-15-8-20(27)23(31-12-15)25(35)32-11-13-3-5-38(36,37)6-4-13/h1-2,7-10,12-13,36-37H,3-6,11,30H2,(H,32,35)(H,33,34).

What are the key properties of 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide?

5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide has a molecular weight of 585.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-amino-4-fluorophenyl)-2-chloro-5-fluorobenzoyl]amino]-3-chloro-N-[(1,1-dihydroxythian-4-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 174232822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).