N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C26H35F3IN3O2 — CID 162592891

About N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 162592891) has the molecular formula C26H35F3IN3O2 and a molecular weight of 605.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 162592891
• Molecular Formula: C26H35F3IN3O2
• Molecular Weight: 605.48 g/mol
• Exact Mass: 605.17
• IUPAC Name: N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CCI(CCC(C)(F)F)c1nc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)cc1C
• InChI: InChI=1S/C26H35F3IN3O2/c1-6-30(13-12-26(5,28)29)24-17(2)15-23(27)25(32-24)33-14-11-22(16-33)35-21-9-7-20(8-10-21)18(3)31-19(4)34/h7-10,15,18,22H,6,11-14,16H2,1-5H3,(H,31,34)/t18-,22?/m0/s1
• InChIKey: AZGFKKYNSATXRP-HXBUSHRASA-N
• XLogP: 6.13
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.48
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 162592891) is N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCI(CCC(C)(F)F)c1nc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)cc1C.

What is the InChIKey of N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is AZGFKKYNSATXRP-HXBUSHRASA-N. The full InChI is InChI=1S/C26H35F3IN3O2/c1-6-30(13-12-26(5,28)29)24-17(2)15-23(27)25(32-24)33-14-11-22(16-33)35-21-9-7-20(8-10-21)18(3)31-19(4)34/h7-10,15,18,22H,6,11-14,16H2,1-5H3,(H,31,34)/t18-,22?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 605.48 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[1-[6-[3,3-difluorobutyl(ethyl)-λ3-iodanyl]-3-fluoro-5-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 162592891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).