[(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

C99H120F6N8O4 — CID 157125220

About [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

[(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (PubChem CID 157125220) has the molecular formula C99H120F6N8O4 and a molecular weight of 1600.09 g/mol. Its IUPAC name is [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.

Molecular Properties

• Compound Name: [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
• PubChem CID: 157125220
• Molecular Formula: C99H120F6N8O4
• Molecular Weight: 1600.09 g/mol
• Exact Mass: 1598.93
• IUPAC Name: [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
• SMILES: CC(=O)NC(C)(C)C1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21.CC(C)(C)N1C[C@@H](C(=O)N2CCC3(C=Cc4ccccc43)CC2)[C@H](c2ccc(F)cc2F)C1.C[C@@H](c1ccccc1)N1[C@@H]2c3ccccc3C3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)[C@@H]21
• InChI: InChI=1S/C36H41F2N3O.C35H47F2N3O2.C28H32F2N2O/c1-23(24-10-6-5-7-11-24)41-32-27-12-8-9-13-30(27)36(33(32)41)16-18-39(19-17-36)34(42)29-22-40(35(2,3)4)21-28(29)26-15-14-25(37)20-31(26)38;1-21-15-26-29(16-22(21)2)35(18-30(26)34(7,8)38-23(3)41)11-13-39(14-12-35)32(42)28-20-40(33(4,5)6)19-27(28)25-10-9-24(36)17-31(25)37;1-27(2,3)32-17-22(21-9-8-20(29)16-25(21)30)23(18-32)26(33)31-14-12-28(13-15-31)11-10-19-6-4-5-7-24(19)28/h5-15,20,23,28-29,32-33H,16-19,21-22H2,1-4H3;9-10,15-17,27-28,30H,11-14,18-20H2,1-8H3,(H,38,41);4-11,16,22-23H,12-15,17-18H2,1-3H3/t23-,28-,29+,32+,33+,41?;27-,28?,30?;22-,23+/m000/s1
• InChIKey: AIKUUNJEVWCVGK-RAGRECKJSA-N
• XLogP: 18.56
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1600.09
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?

The IUPAC name of [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (CID 157125220) is [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.

What is the SMILES notation for [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?

The canonical SMILES for [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is CC(=O)NC(C)(C)C1CC2(CCN(C(=O)C3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(C)c(C)cc21.CC(C)(C)N1C[C@@H](C(=O)N2CCC3(C=Cc4ccccc43)CC2)[C@H](c2ccc(F)cc2F)C1.C[C@@H](c1ccccc1)N1[C@@H]2c3ccccc3C3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)[C@@H]21.

What is the InChIKey of [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?

The InChIKey is AIKUUNJEVWCVGK-RAGRECKJSA-N. The full InChI is InChI=1S/C36H41F2N3O.C35H47F2N3O2.C28H32F2N2O/c1-23(24-10-6-5-7-11-24)41-32-27-12-8-9-13-30(27)36(33(32)41)16-18-39(19-17-36)34(42)29-22-40(35(2,3)4)21-28(29)26-15-14-25(37)20-31(26)38;1-21-15-26-29(16-22(21)2)35(18-30(26)34(7,8)38-23(3)41)11-13-39(14-12-35)32(42)28-20-40(33(4,5)6)19-27(28)25-10-9-24(36)17-31(25)37;1-27(2,3)32-17-22(21-9-8-20(29)16-25(21)30)23(18-32)26(33)31-14-12-28(13-15-31)11-10-19-6-4-5-7-24(19)28/h5-15,20,23,28-29,32-33H,16-19,21-22H2,1-4H3;9-10,15-17,27-28,30H,11-14,18-20H2,1-8H3,(H,38,41);4-11,16,22-23H,12-15,17-18H2,1-3H3/t23-,28-,29+,32+,33+,41?;27-,28?,30?;22-,23+/m000/s1.

What are the key properties of [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?

[(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone has a molecular weight of 1600.09 g/mol, XLogP of 18.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,6aS)-1-[(1S)-1-phenylethyl]spiro[1a,6a-dihydroindeno[1,2-b]azirine-6,4'-piperidine]-1'-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;N-[2-[1'-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5,6-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propan-2-yl]acetamide;[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 157125220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).