2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

C45H48ClF3N4O5 — CID 147275374

About 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid

2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (PubChem CID 147275374) has the molecular formula C45H48ClF3N4O5 and a molecular weight of 817.35 g/mol. Its IUPAC name is 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• PubChem CID: 147275374
• Molecular Formula: C45H48ClF3N4O5
• Molecular Weight: 817.35 g/mol
• Exact Mass: 816.33
• IUPAC Name: 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid
• SMILES: COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CCC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2
• InChI: InChI=1S/C45H48ClF3N4O5/c1-57-39-23-38(35(45(47,48)49)22-27(39)24-53-25-44(43(55)56)20-18-29(53)19-21-44)51-36-16-14-31-30(8-4-9-32(31)36)33-10-5-11-34(41(33)46)37-15-12-26(42(52-37)58-2)6-3-7-28-13-17-40(54)50-28/h4-5,8-12,15,22-23,28-29,36,51H,3,6-7,13-14,16-21,24-25H2,1-2H3,(H,50,54)(H,55,56)/t28-,29?,36+,44?/m1/s1
• InChIKey: CRGISWFDUPELPO-LQGXPRIPSA-N
• XLogP: 9.63
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.35
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The IUPAC name of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid (CID 147275374) is 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The canonical SMILES for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CCC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC2(C(=O)O)CCC1CC2.

What is the InChIKey of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

The InChIKey is CRGISWFDUPELPO-LQGXPRIPSA-N. The full InChI is InChI=1S/C45H48ClF3N4O5/c1-57-39-23-38(35(45(47,48)49)22-27(39)24-53-25-44(43(55)56)20-18-29(53)19-21-44)51-36-16-14-31-30(8-4-9-32(31)36)33-10-5-11-34(41(33)46)37-15-12-26(42(52-37)58-2)6-3-7-28-13-17-40(54)50-28/h4-5,8-12,15,22-23,28-29,36,51H,3,6-7,13-14,16-21,24-25H2,1-2H3,(H,50,54)(H,55,56)/t28-,29?,36+,44?/m1/s1.

What are the key properties of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid?

2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid has a molecular weight of 817.35 g/mol, XLogP of 9.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylic acid is sourced from PubChem (CID 147275374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).