N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C23H26ClF3N4S — CID 177005589

About N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 177005589) has the molecular formula C23H26ClF3N4S and a molecular weight of 483.00 g/mol. Its IUPAC name is N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
• PubChem CID: 177005589
• Molecular Formula: C23H26ClF3N4S
• Molecular Weight: 483.00 g/mol
• Exact Mass: 482.15
• IUPAC Name: N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
• SMILES: CC1(N2CCCC23CCC3)CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C23H26ClF3N4S/c1-22(31-11-4-9-23(31)7-3-8-23)10-12-30(14-22)16-13-15(25)21(20(27)19(16)24)32-29-18-6-2-5-17(26)28-18/h2,5-6,13H,3-4,7-12,14H2,1H3,(H,28,29)
• InChIKey: ROURAVDCPCZCEH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The IUPAC name of N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 177005589) is N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

What is the SMILES notation for N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The canonical SMILES for N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is CC1(N2CCCC23CCC3)CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

The InChIKey is ROURAVDCPCZCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4S/c1-22(31-11-4-9-23(31)7-3-8-23)10-12-30(14-22)16-13-15(25)21(20(27)19(16)24)32-29-18-6-2-5-17(26)28-18/h2,5-6,13H,3-4,7-12,14H2,1H3,(H,28,29).

What are the key properties of N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?

N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 483.00 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-azaspiro[3.4]octan-5-yl)-3-methylpyrrolidin-1-yl]-3-chloro-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 177005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).