2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C90H95F4N9O6 — CID 161153475

About 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 161153475) has the molecular formula C90H95F4N9O6 and a molecular weight of 1474.80 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 161153475
• Molecular Formula: C90H95F4N9O6
• Molecular Weight: 1474.80 g/mol
• Exact Mass: 1473.73
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: C.COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1)C(C)C.FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21
• InChI: InChI=1S/C52H57F2N5O6.C37H34F2N4.CH4/c1-27(2)38(23-45(60)64-5)48(61)59-35-11-7-32(18-35)47(59)43-21-33-17-29(10-14-41(33)56-43)30-8-12-36-37-13-9-31(20-40(37)52(53,54)39(36)19-30)34-22-42(55-25-34)44-24-51(15-16-51)26-58(44)49(62)46(28(3)4)57-50(63)65-6;38-37(39)29-13-21(20-4-8-31-24(11-20)15-33(43-31)35-23-1-5-26(12-23)42-35)2-6-27(29)28-7-3-22(14-30(28)37)25-16-32(40-18-25)34-17-36(9-10-36)19-41-34;/h8-10,12-14,17,19-20,25,27-28,32,35,38,44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3,(H,57,63);2-4,6-8,11,13-14,18,23,26,34-35,41-42H,1,5,9-10,12,15-17,19H2;1H4/t32-,35+,38-,44-,46-,47-;23-,26+,34-,35-;/m00./s1
• InChIKey: UOZKZXYPFRRTEO-LXTDVYCNSA-N
• XLogP: 17.47
• TPSA: 178.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.80
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 161153475) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is C.COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1)C(C)C.FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21.

What is the InChIKey of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is UOZKZXYPFRRTEO-LXTDVYCNSA-N. The full InChI is InChI=1S/C52H57F2N5O6.C37H34F2N4.CH4/c1-27(2)38(23-45(60)64-5)48(61)59-35-11-7-32(18-35)47(59)43-21-33-17-29(10-14-41(33)56-43)30-8-12-36-37-13-9-31(20-40(37)52(53,54)39(36)19-30)34-22-42(55-25-34)44-24-51(15-16-51)26-58(44)49(62)46(28(3)4)57-50(63)65-6;38-37(39)29-13-21(20-4-8-31-24(11-20)15-33(43-31)35-23-1-5-26(12-23)42-35)2-6-27(29)28-7-3-22(14-30(28)37)25-16-32(40-18-25)34-17-36(9-10-36)19-41-34;/h8-10,12-14,17,19-20,25,27-28,32,35,38,44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3,(H,57,63);2-4,6-8,11,13-14,18,23,26,34-35,41-42H,1,5,9-10,12,15-17,19H2;1H4/t32-,35+,38-,44-,46-,47-;23-,26+,34-,35-;/m00./s1.

What are the key properties of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 1474.80 g/mol, XLogP of 17.47, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane;methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 161153475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).