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

C39H44ClF3N6O5 — CID 175512797

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

(5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175512797) has the molecular formula C39H44ClF3N6O5 and a molecular weight of 769.26 g/mol. Its IUPAC name is (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175512797
• Molecular Formula: C39H44ClF3N6O5
• Molecular Weight: 769.26 g/mol
• Exact Mass: 768.30
• IUPAC Name: (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CC[C@H]3Oc2nc(OC)c(CNC3CCOCC3)cc2C(F)(F)F)N1
• InChI: InChI=1S/C39H44ClF3N6O5/c1-51-35-23(21-46-26-12-16-53-17-13-26)18-31(39(41,42)43)37(48-35)54-32-8-7-28-29(32)4-3-5-30(28)38(25-10-14-44-15-11-25)33(40)19-24(36(49-38)52-2)20-45-22-27-6-9-34(50)47-27/h3-5,10-11,14-15,18-19,26-27,32,45-46,49H,6-9,12-13,16-17,20-22H2,1-2H3,(H,47,50)/t27-,32-,38?/m1/s1
• InChIKey: AVUBIEQEYUZKEW-ZXASXPBVSA-N
• XLogP: 5.53
• TPSA: 127.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.26
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (CID 175512797) is (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is COC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CC[C@H]3Oc2nc(OC)c(CNC3CCOCC3)cc2C(F)(F)F)N1.

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

The InChIKey is AVUBIEQEYUZKEW-ZXASXPBVSA-N. The full InChI is InChI=1S/C39H44ClF3N6O5/c1-51-35-23(21-46-26-12-16-53-17-13-26)18-31(39(41,42)43)37(48-35)54-32-8-7-28-29(32)4-3-5-30(28)38(25-10-14-44-15-11-25)33(40)19-24(36(49-38)52-2)20-45-22-27-6-9-34(50)47-27/h3-5,10-11,14-15,18-19,26-27,32,45-46,49H,6-9,12-13,16-17,20-22H2,1-2H3,(H,47,50)/t27-,32-,38?/m1/s1.

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

(5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 769.26 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[5-chloro-2-methoxy-6-[(1R)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-pyridin-4-yl-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175512797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).