5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole

C39H38F2N4 — CID 149494847

About 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole

5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole (PubChem CID 149494847) has the molecular formula C39H38F2N4 and a molecular weight of 600.76 g/mol. Its IUPAC name is 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole.

Molecular Properties

• Compound Name: 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole
• PubChem CID: 149494847
• Molecular Formula: C39H38F2N4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.31
• IUPAC Name: 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole
• SMILES: CN1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C)=N5)ccc2-3)C1
• InChI: InChI=1S/C39H38F2N4/c1-44-21-38(11-12-38)19-36(44)34-18-27(20-42-34)24-5-9-30-29-8-4-23(15-31(29)39(40,41)32(30)16-24)22-6-10-33-26(13-22)17-35(43-33)37-25-3-7-28(14-25)45(37)2/h4-6,8-10,13,15-16,20,25,28,36-37H,3,7,11-12,14,17-19,21H2,1-2H3/t25-,28+,36?,37-/m0/s1
• InChIKey: ZFUVBLJFQCKLRL-KHYQFJETSA-N
• XLogP: 8.26
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole?

The IUPAC name of 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole (CID 149494847) is 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole.

What is the SMILES notation for 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole?

The canonical SMILES for 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole is CN1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4[C@H]6CC[C@H](C6)N4C)=N5)ccc2-3)C1.

What is the InChIKey of 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole?

The InChIKey is ZFUVBLJFQCKLRL-KHYQFJETSA-N. The full InChI is InChI=1S/C39H38F2N4/c1-44-21-38(11-12-38)19-36(44)34-18-27(20-42-34)24-5-9-30-29-8-4-23(15-31(29)39(40,41)32(30)16-24)22-6-10-33-26(13-22)17-35(43-33)37-25-3-7-28(14-25)45(37)2/h4-6,8-10,13,15-16,20,25,28,36-37H,3,7,11-12,14,17-19,21H2,1-2H3/t25-,28+,36?,37-/m0/s1.

What are the key properties of 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole?

5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole has a molecular weight of 600.76 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole is sourced from PubChem (CID 149494847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).