2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid

C45H49ClF3N5O5 — CID 170133732

About 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid

2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid (PubChem CID 170133732) has the molecular formula C45H49ClF3N5O5 and a molecular weight of 832.36 g/mol. Its IUPAC name is 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid
• PubChem CID: 170133732
• Molecular Formula: C45H49ClF3N5O5
• Molecular Weight: 832.36 g/mol
• Exact Mass: 831.34
• IUPAC Name: 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid
• SMILES: COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC(C(=O)O)C2CCCC1C2
• InChI: InChI=1S/C45H49ClF3N5O5/c1-58-40-20-39(36(45(47,48)49)19-27(40)23-54-24-35(44(56)57)25-6-3-7-29(54)18-25)52-37-16-14-31-30(8-4-9-32(31)37)33-10-5-11-34(42(33)46)38-15-12-26(43(53-38)59-2)21-50-22-28-13-17-41(55)51-28/h4-5,8-12,15,19-20,25,28-29,35,37,50,52H,3,6-7,13-14,16-18,21-24H2,1-2H3,(H,51,55)(H,56,57)/t25?,28-,29?,35?,37-/m0/s1
• InChIKey: YQPBZMDLOVBOPW-IJQXQWSCSA-N
• XLogP: 8.65
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.36
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid?

The IUPAC name of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid (CID 170133732) is 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid?

The canonical SMILES for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)cc1CN1CC(C(=O)O)C2CCCC1C2.

What is the InChIKey of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid?

The InChIKey is YQPBZMDLOVBOPW-IJQXQWSCSA-N. The full InChI is InChI=1S/C45H49ClF3N5O5/c1-58-40-20-39(36(45(47,48)49)19-27(40)23-54-24-35(44(56)57)25-6-3-7-29(54)18-25)52-37-16-14-31-30(8-4-9-32(31)37)33-10-5-11-34(42(33)46)38-15-12-26(43(53-38)59-2)21-50-22-28-13-17-41(55)51-28/h4-5,8-12,15,19-20,25,28-29,35,37,50,52H,3,6-7,13-14,16-18,21-24H2,1-2H3,(H,51,55)(H,56,57)/t25?,28-,29?,35?,37-/m0/s1.

What are the key properties of 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid?

2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid has a molecular weight of 832.36 g/mol, XLogP of 8.65, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.3.1]nonane-4-carboxylic acid is sourced from PubChem (CID 170133732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).