methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate

C43H47ClF3N7O5 — CID 146294670

About methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate

methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 146294670) has the molecular formula C43H47ClF3N7O5 and a molecular weight of 834.34 g/mol. Its IUPAC name is methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate
• PubChem CID: 146294670
• Molecular Formula: C43H47ClF3N7O5
• Molecular Weight: 834.34 g/mol
• Exact Mass: 833.33
• IUPAC Name: methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate
• SMILES: COC(=O)C12CCC(CC1)N(Cc1nc(C(F)(F)F)c(N[C@H]3CCc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)cccc43)nc1OC)C2
• InChI: InChI=1S/C43H47ClF3N7O5/c1-57-39-24(20-48-21-25-11-15-35(55)49-25)10-13-33(52-39)31-9-5-8-30(36(31)44)27-6-4-7-29-28(27)12-14-32(29)51-38-37(43(45,46)47)50-34(40(53-38)58-2)22-54-23-42(41(56)59-3)18-16-26(54)17-19-42/h4-10,13,25-26,32,48H,11-12,14-23H2,1-3H3,(H,49,55)(H,51,53)/t25-,26?,32-,42?/m0/s1
• InChIKey: SCHOOHHHHFRCGE-SMNOQFDKSA-N
• XLogP: 7.28
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.34
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate?

The IUPAC name of methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate (CID 146294670) is methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate.

What is the SMILES notation for methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate?

The canonical SMILES for methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate is COC(=O)C12CCC(CC1)N(Cc1nc(C(F)(F)F)c(N[C@H]3CCc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)cccc43)nc1OC)C2.

What is the InChIKey of methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate?

The InChIKey is SCHOOHHHHFRCGE-SMNOQFDKSA-N. The full InChI is InChI=1S/C43H47ClF3N7O5/c1-57-39-24(20-48-21-25-11-15-35(55)49-25)10-13-33(52-39)31-9-5-8-30(36(31)44)27-6-4-7-29-28(27)12-14-32(29)51-38-37(43(45,46)47)50-34(40(53-38)58-2)22-54-23-42(41(56)59-3)18-16-26(54)17-19-42/h4-10,13,25-26,32,48H,11-12,14-23H2,1-3H3,(H,49,55)(H,51,53)/t25-,26?,32-,42?/m0/s1.

What are the key properties of methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate?

methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 834.34 g/mol, XLogP of 7.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[(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]-3-methoxy-6-(trifluoromethyl)pyrazin-2-yl]methyl]-2-azabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 146294670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).