4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide

C27H33F2N6OS+ — CID 163860939

About 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide

4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 163860939) has the molecular formula C27H33F2N6OS+ and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 163860939
• Molecular Formula: C27H33F2N6OS+
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.24
• IUPAC Name: 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide
• SMILES: CC(C)S[NH+]1CCCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)cc2)CC1
• InChI: InChI=1S/C27H32F2N6OS/c1-18(2)37-35-9-3-8-34(10-11-35)23-6-4-22(5-7-23)33-26-15-25(24(17-32-26)27(30)36)31-16-19-12-20(28)14-21(29)13-19/h4-7,12-15,17-18H,3,8-11,16H2,1-2H3,(H2,30,36)(H2,31,32,33)/p+1
• InChIKey: PCLLPWIXFIRLSD-UHFFFAOYSA-O
• XLogP: 3.97
• TPSA: 87.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide?

The IUPAC name of 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide (CID 163860939) is 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide.

What is the SMILES notation for 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide?

The canonical SMILES for 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide is CC(C)S[NH+]1CCCN(c2ccc(Nc3cc(NCc4cc(F)cc(F)c4)c(C(N)=O)cn3)cc2)CC1.

What is the InChIKey of 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide?

The InChIKey is PCLLPWIXFIRLSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32F2N6OS/c1-18(2)37-35-9-3-8-34(10-11-35)23-6-4-22(5-7-23)33-26-15-25(24(17-32-26)27(30)36)31-16-19-12-20(28)14-21(29)13-19/h4-7,12-15,17-18H,3,8-11,16H2,1-2H3,(H2,30,36)(H2,31,32,33)/p+1.

What are the key properties of 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide?

4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propan-2-ylsulfanyl-1,4-diazepan-4-ium-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 163860939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).