N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide

C34H44F2IN3O2 — CID 58692308

About N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide

N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (PubChem CID 58692308) has the molecular formula C34H44F2IN3O2 and a molecular weight of 691.65 g/mol. Its IUPAC name is N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• PubChem CID: 58692308
• Molecular Formula: C34H44F2IN3O2
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.24
• IUPAC Name: N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(I)c(C)cc21
• InChI: InChI=1S/C34H44F2IN3O2/c1-20-14-24-27(16-30(20)37)34(17-28(24)33(6,7)38-21(2)41)10-12-39(13-11-34)31(42)26-19-40(32(3,4)5)18-25(26)23-9-8-22(35)15-29(23)36/h8-9,14-16,25-26,28H,10-13,17-19H2,1-7H3,(H,38,41)/t25-,26?,28-/m0/s1
• InChIKey: MWKSIUWUFHAPGE-ZEJIAQGSSA-N
• XLogP: 6.65
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?

The IUPAC name of N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide (CID 58692308) is N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide.

What is the SMILES notation for N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?

The canonical SMILES for N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(I)c(C)cc21.

What is the InChIKey of N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?

The InChIKey is MWKSIUWUFHAPGE-ZEJIAQGSSA-N. The full InChI is InChI=1S/C34H44F2IN3O2/c1-20-14-24-27(16-30(20)37)34(17-28(24)33(6,7)38-21(2)41)10-12-39(13-11-34)31(42)26-19-40(32(3,4)5)18-25(26)23-9-8-22(35)15-29(23)36/h8-9,14-16,25-26,28H,10-13,17-19H2,1-7H3,(H,38,41)/t25-,26?,28-/m0/s1.

What are the key properties of N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide?

N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide has a molecular weight of 691.65 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-iodo-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 58692308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).