2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride

C85H86ClF4N7O4 — CID 159513827

About 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride (PubChem CID 159513827) has the molecular formula C85H86ClF4N7O4 and a molecular weight of 1381.11 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride
• PubChem CID: 159513827
• Molecular Formula: C85H86ClF4N7O4
• Molecular Weight: 1381.11 g/mol
• Exact Mass: 1379.64
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)C1.Cl.FC1(F)c2cc(C3=CN=C(C4CCC5(CC5)C4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21
• InChI: InChI=1S/C47H50F2N4O4.C38H35F2N3.ClH/c1-44(2,3)56-42(54)52-25-46(15-16-46)23-40(52)38-22-31(24-50-38)28-9-13-34-33-12-8-27(19-35(33)47(48,49)36(34)20-28)26-10-14-37-30(17-26)21-39(51-37)41-29-7-11-32(18-29)53(41)43(55)57-45(4,5)6;39-38(40)31-15-22(21-4-8-33-26(13-21)17-35(43-33)36-24-1-5-28(14-24)42-36)2-6-29(31)30-7-3-23(16-32(30)38)27-18-34(41-20-27)25-9-10-37(19-25)11-12-37;/h8-10,12-14,17,19-20,24,29,32,40-41H,7,11,15-16,18,21-23,25H2,1-6H3;2-4,6-8,13,15-16,20,24-25,28,36,42H,1,5,9-12,14,17-19H2;1H/t29-,32+,40?,41-;24-,25?,28+,36-;/m00./s1
• InChIKey: XBQILDAJYKQDNR-KFFLMBNASA-N
• XLogP: 20.30
• TPSA: 120.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1381.11
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride?

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride (CID 159513827) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride.

What is the SMILES notation for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride?

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C(=O)OC(C)(C)C)=N5)ccc2-3)C1.Cl.FC1(F)c2cc(C3=CN=C(C4CCC5(CC5)C4)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-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride?

The InChIKey is XBQILDAJYKQDNR-KFFLMBNASA-N. The full InChI is InChI=1S/C47H50F2N4O4.C38H35F2N3.ClH/c1-44(2,3)56-42(54)52-25-46(15-16-46)23-40(52)38-22-31(24-50-38)28-9-13-34-33-12-8-27(19-35(33)47(48,49)36(34)20-28)26-10-14-37-30(17-26)21-39(51-37)41-29-7-11-32(18-29)53(41)43(55)57-45(4,5)6;39-38(40)31-15-22(21-4-8-33-26(13-21)17-35(43-33)36-24-1-5-28(14-24)42-36)2-6-29(31)30-7-3-23(16-32(30)38)27-18-34(41-20-27)25-9-10-37(19-25)11-12-37;/h8-10,12-14,17,19-20,24,29,32,40-41H,7,11,15-16,18,21-23,25H2,1-6H3;2-4,6-8,13,15-16,20,24-25,28,36,42H,1,5,9-12,14,17-19H2;1H/t29-,32+,40?,41-;24-,25?,28+,36-;/m00./s1.

What are the key properties of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride?

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride has a molecular weight of 1381.11 g/mol, XLogP of 20.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole;tert-butyl (1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-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-carboxylate;hydrochloride is sourced from PubChem (CID 159513827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).