N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide

C25H30ClFN4O4S — CID 71213012

About N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide

N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide (PubChem CID 71213012) has the molecular formula C25H30ClFN4O4S and a molecular weight of 537.06 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
• PubChem CID: 71213012
• Molecular Formula: C25H30ClFN4O4S
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCCCCNS(=O)c2ccc(Cl)cc2F)oc2cccnc12
• InChI: InChI=1S/C25H30ClFN4O4S/c1-15(2)13-19(31-25(33)23-16(3)22-20(35-23)7-6-11-28-22)24(32)29-10-4-5-12-30-36(34)21-9-8-17(26)14-18(21)27/h6-9,11,14-15,19,30H,4-5,10,12-13H2,1-3H3,(H,29,32)(H,31,33)/t19-,36?/m0/s1
• InChIKey: QGQBAJMGRMXYNJ-VPTCXKPOSA-N
• XLogP: 4.28
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide (CID 71213012) is N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide is Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NCCCCNS(=O)c2ccc(Cl)cc2F)oc2cccnc12.

What is the InChIKey of N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?

The InChIKey is QGQBAJMGRMXYNJ-VPTCXKPOSA-N. The full InChI is InChI=1S/C25H30ClFN4O4S/c1-15(2)13-19(31-25(33)23-16(3)22-20(35-23)7-6-11-28-22)24(32)29-10-4-5-12-30-36(34)21-9-8-17(26)14-18(21)27/h6-9,11,14-15,19,30H,4-5,10,12-13H2,1-3H3,(H,29,32)(H,31,33)/t19-,36?/m0/s1.

What are the key properties of N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide?

N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide has a molecular weight of 537.06 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(4-chloro-2-fluorophenyl)sulfinylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-3-methylfuro[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 71213012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).