N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine

C22H25Cl2F3N4OS — CID 178026439

About N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine

N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 178026439) has the molecular formula C22H25Cl2F3N4OS and a molecular weight of 521.44 g/mol. Its IUPAC name is N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine
• PubChem CID: 178026439
• Molecular Formula: C22H25Cl2F3N4OS
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine
• SMILES: COC1(CCN2CCC(F)CC2)CN(c2cc(Cl)c(SNc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C22H25Cl2F3N4OS/c1-32-22(7-10-30-8-5-14(25)6-9-30)12-31(13-22)16-11-15(23)21(20(27)19(16)24)33-29-18-4-2-3-17(26)28-18/h2-4,11,14H,5-10,12-13H2,1H3,(H,28,29)
• InChIKey: PFTLSMSFWJGTFD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine?

The IUPAC name of N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine (CID 178026439) is N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine.

What is the SMILES notation for N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine?

The canonical SMILES for N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine is COC1(CCN2CCC(F)CC2)CN(c2cc(Cl)c(SNc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine?

The InChIKey is PFTLSMSFWJGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F3N4OS/c1-32-22(7-10-30-8-5-14(25)6-9-30)12-31(13-22)16-11-15(23)21(20(27)19(16)24)33-29-18-4-2-3-17(26)28-18/h2-4,11,14H,5-10,12-13H2,1H3,(H,28,29).

What are the key properties of N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine?

N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 521.44 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,6-dichloro-2-fluoro-4-[3-[2-(4-fluoropiperidin-1-yl)ethyl]-3-methoxyazetidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 178026439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).