(5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C39H43ClF3N5O5 — CID 174186690

About (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 174186690) has the molecular formula C39H43ClF3N5O5 and a molecular weight of 754.25 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 174186690
• Molecular Formula: C39H43ClF3N5O5
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.29
• IUPAC Name: (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc4c3CCC[C@H]4Oc3nc(OC)c(CNCC(C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H43ClF3N5O5/c1-22(49)18-44-20-25-16-31(39(41,42)43)38(48-37(25)52-3)53-32-9-5-7-27-28(6-4-8-29(27)32)30-14-15-46-36(35(30)40)23-10-11-24(33(17-23)51-2)19-45-21-26-12-13-34(50)47-26/h4,6,8,10-11,14-17,22,26,32,44-45,49H,5,7,9,12-13,18-21H2,1-3H3,(H,47,50)/t22?,26-,32+/m0/s1
• InChIKey: PZZPNKJJLRMJNM-NDDJNVBKSA-N
• XLogP: 6.80
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 174186690) is (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc4c3CCC[C@H]4Oc3nc(OC)c(CNCC(C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is PZZPNKJJLRMJNM-NDDJNVBKSA-N. The full InChI is InChI=1S/C39H43ClF3N5O5/c1-22(49)18-44-20-25-16-31(39(41,42)43)38(48-37(25)52-3)53-32-9-5-7-27-28(6-4-8-29(27)32)30-14-15-46-36(35(30)40)23-10-11-24(33(17-23)51-2)19-45-21-26-12-13-34(50)47-26/h4,6,8,10-11,14-17,22,26,32,44-45,49H,5,7,9,12-13,18-21H2,1-3H3,(H,47,50)/t22?,26-,32+/m0/s1.

What are the key properties of (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 754.25 g/mol, XLogP of 6.80, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[4-[3-chloro-4-[(5R)-5-[[5-[(2-hydroxypropylamino)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 174186690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).