N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C24H32ClF3N4S — CID 177006139

About N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 177006139) has the molecular formula C24H32ClF3N4S and a molecular weight of 501.06 g/mol. Its IUPAC name is N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
• PubChem CID: 177006139
• Molecular Formula: C24H32ClF3N4S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
• SMILES: CCCCNCCCCC1(C)CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C24H32ClF3N4S/c1-3-4-12-29-13-6-5-10-24(2)11-14-32(16-24)18-15-17(26)23(22(28)21(18)25)33-31-20-9-7-8-19(27)30-20/h7-9,15,29H,3-6,10-14,16H2,1-2H3,(H,30,31)
• InChIKey: AGUYISXKEOHQJJ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The IUPAC name of N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 177006139) is N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

What is the SMILES notation for N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The canonical SMILES for N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is CCCCNCCCCC1(C)CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The InChIKey is AGUYISXKEOHQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF3N4S/c1-3-4-12-29-13-6-5-10-24(2)11-14-32(16-24)18-15-17(26)23(22(28)21(18)25)33-31-20-9-7-8-19(27)30-20/h7-9,15,29H,3-6,10-14,16H2,1-2H3,(H,30,31).

What are the key properties of N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 501.06 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(butylamino)butyl]-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 177006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).