(5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C39H42ClF3N6O5 — CID 175512833

About (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175512833) has the molecular formula C39H42ClF3N6O5 and a molecular weight of 767.25 g/mol. Its IUPAC name is (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175512833
• Molecular Formula: C39H42ClF3N6O5
• Molecular Weight: 767.25 g/mol
• Exact Mass: 766.29
• IUPAC Name: (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cc(-c5nc(OC)c(CNC6CCOCC6)cc5Cl)ccn4)cccc32)c(C(F)(F)F)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H42ClF3N6O5/c1-51-36-24(20-46-25-11-14-53-15-12-25)17-31(40)35(48-36)22-10-13-45-32(18-22)28-4-3-5-29-27(28)7-8-33(29)54-38-30(39(41,42)43)16-23(37(49-38)52-2)19-44-21-26-6-9-34(50)47-26/h3-5,10,13,16-18,25-26,33,44,46H,6-9,11-12,14-15,19-21H2,1-2H3,(H,47,50)/t26-,33-/m0/s1
• InChIKey: PLALOJKNTQIKSL-UBOZLPQGSA-N
• XLogP: 6.60
• TPSA: 128.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.25
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175512833) is (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(O[C@H]2CCc3c(-c4cc(-c5nc(OC)c(CNC6CCOCC6)cc5Cl)ccn4)cccc32)c(C(F)(F)F)cc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is PLALOJKNTQIKSL-UBOZLPQGSA-N. The full InChI is InChI=1S/C39H42ClF3N6O5/c1-51-36-24(20-46-25-11-14-53-15-12-25)17-31(40)35(48-36)22-10-13-45-32(18-22)28-4-3-5-29-27(28)7-8-33(29)54-38-30(39(41,42)43)16-23(37(49-38)52-2)19-44-21-26-6-9-34(50)47-26/h3-5,10,13,16-18,25-26,33,44,46H,6-9,11-12,14-15,19-21H2,1-2H3,(H,47,50)/t26-,33-/m0/s1.

What are the key properties of (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 767.25 g/mol, XLogP of 6.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[[(1S)-4-[4-[3-chloro-6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175512833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).