[(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone

C53H51F2N5O4 — CID 163789147

About [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone

[(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone (PubChem CID 163789147) has the molecular formula C53H51F2N5O4 and a molecular weight of 860.02 g/mol. Its IUPAC name is [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone
• PubChem CID: 163789147
• Molecular Formula: C53H51F2N5O4
• Molecular Weight: 860.02 g/mol
• Exact Mass: 859.39
• IUPAC Name: [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone
• SMILES: Cc1ccc(-c2ccnc(-c3cc(F)cnc3OC[C@H]3CCC4CCC3N4C(=O)c3cc(C)ccc3-c3ccccc3)c2)c(C(=O)N2C3CCC2[C@@H](COc2ccc(F)cn2)CC3)c1
• InChI: InChI=1S/C53H51F2N5O4/c1-32-8-17-42(34-6-4-3-5-7-34)44(24-32)52(61)60-41-14-11-37(49(60)20-16-41)31-64-51-46(27-39(55)29-58-51)47-26-35(22-23-56-47)43-18-9-33(2)25-45(43)53(62)59-40-13-10-36(48(59)19-15-40)30-63-50-21-12-38(54)28-57-50/h3-9,12,17-18,21-29,36-37,40-41,48-49H,10-11,13-16,19-20,30-31H2,1-2H3/t36-,37-,40?,41?,48?,49?/m1/s1
• InChIKey: MVEDCDSMDHZPLP-NDTCYXOYSA-N
• XLogP: 10.69
• TPSA: 97.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.02
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone?

The IUPAC name of [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone (CID 163789147) is [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone.

What is the SMILES notation for [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone?

The canonical SMILES for [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone is Cc1ccc(-c2ccnc(-c3cc(F)cnc3OC[C@H]3CCC4CCC3N4C(=O)c3cc(C)ccc3-c3ccccc3)c2)c(C(=O)N2C3CCC2[C@@H](COc2ccc(F)cn2)CC3)c1.

What is the InChIKey of [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone?

The InChIKey is MVEDCDSMDHZPLP-NDTCYXOYSA-N. The full InChI is InChI=1S/C53H51F2N5O4/c1-32-8-17-42(34-6-4-3-5-7-34)44(24-32)52(61)60-41-14-11-37(49(60)20-16-41)31-64-51-46(27-39(55)29-58-51)47-26-35(22-23-56-47)43-18-9-33(2)25-45(43)53(62)59-40-13-10-36(48(59)19-15-40)30-63-50-21-12-38(54)28-57-50/h3-9,12,17-18,21-29,36-37,40-41,48-49H,10-11,13-16,19-20,30-31H2,1-2H3/t36-,37-,40?,41?,48?,49?/m1/s1.

What are the key properties of [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone?

[(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone has a molecular weight of 860.02 g/mol, XLogP of 10.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[5-fluoro-3-[4-[2-[(2S)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methylphenyl]-2-pyridinyl]-2-pyridinyl]oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-2-phenylphenyl)methanone is sourced from PubChem (CID 163789147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).