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

C37H40ClF3N6O5 — CID 174186577

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

(5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 174186577) has the molecular formula C37H40ClF3N6O5 and a molecular weight of 741.21 g/mol. Its IUPAC name is (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 174186577
• Molecular Formula: C37H40ClF3N6O5
• Molecular Weight: 741.21 g/mol
• Exact Mass: 740.27
• IUPAC Name: (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C37H40ClF3N6O5/c1-20(48)16-42-18-22-15-28(37(39,40)41)36(47-35(22)51-3)52-30-11-9-24-25(30)5-4-6-26(24)33-32(38)27(13-14-44-33)29-10-7-21(34(46-29)50-2)17-43-19-23-8-12-31(49)45-23/h4-7,10,13-15,20,23,30,42-43,48H,8-9,11-12,16-19H2,1-3H3,(H,45,49)/t20?,23-,30+/m1/s1
• InChIKey: IRJCHIIAHGIBMN-NBAMKYKUSA-N
• XLogP: 5.80
• TPSA: 139.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 174186577) is (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNCC(C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is IRJCHIIAHGIBMN-NBAMKYKUSA-N. The full InChI is InChI=1S/C37H40ClF3N6O5/c1-20(48)16-42-18-22-15-28(37(39,40)41)36(47-35(22)51-3)52-30-11-9-24-25(30)5-4-6-26(24)33-32(38)27(13-14-44-33)29-10-7-21(34(46-29)50-2)17-43-19-23-8-12-31(49)45-23/h4-7,10,13-15,20,23,30,42-43,48H,8-9,11-12,16-19H2,1-3H3,(H,45,49)/t20?,23-,30+/m1/s1.

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

(5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 741.21 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 174186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).