N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine

C22H25F5N4S — CID 177005658

About N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine

N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 177005658) has the molecular formula C22H25F5N4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine
• PubChem CID: 177005658
• Molecular Formula: C22H25F5N4S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine
• SMILES: Cc1c(N2CC[C@@H](CN3CC(C)(C(F)F)C3)C2)cc(F)c(SNc2cccc(F)n2)c1F
• InChI: InChI=1S/C22H25F5N4S/c1-13-16(31-7-6-14(10-31)9-30-11-22(2,12-30)21(26)27)8-15(23)20(19(13)25)32-29-18-5-3-4-17(24)28-18/h3-5,8,14,21H,6-7,9-12H2,1-2H3,(H,28,29)/t14-/m0/s1
• InChIKey: VIYVCLFSQHUEKK-AWEZNQCLSA-N
• XLogP: 5.34
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	5.34
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine?

The IUPAC name of N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine (CID 177005658) is N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine.

What is the SMILES notation for N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine?

The canonical SMILES for N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine is Cc1c(N2CC[C@@H](CN3CC(C)(C(F)F)C3)C2)cc(F)c(SNc2cccc(F)n2)c1F.

What is the InChIKey of N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine?

The InChIKey is VIYVCLFSQHUEKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F5N4S/c1-13-16(31-7-6-14(10-31)9-30-11-22(2,12-30)21(26)27)8-15(23)20(19(13)25)32-29-18-5-3-4-17(24)28-18/h3-5,8,14,21H,6-7,9-12H2,1-2H3,(H,28,29)/t14-/m0/s1.

What are the key properties of N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine?

N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 472.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-3-[[3-(difluoromethyl)-3-methylazetidin-1-yl]methyl]pyrrolidin-1-yl]-2,6-difluoro-3-methylphenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 177005658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).