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

C39H44ClF3N6O4 — CID 170697076

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

(5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697076) has the molecular formula C39H44ClF3N6O4 and a molecular weight of 753.27 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697076
• Molecular Formula: C39H44ClF3N6O4
• Molecular Weight: 753.27 g/mol
• Exact Mass: 752.31
• IUPAC Name: (5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC[C@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H44ClF3N6O4/c1-22(50)18-44-20-25-16-31(39(41,42)43)37(49-38(25)53-3)48-32-9-5-7-27-28(6-4-8-29(27)32)30-14-15-46-36(35(30)40)23-10-11-24(33(17-23)52-2)19-45-21-26-12-13-34(51)47-26/h4,6,8,10-11,14-17,22,26,32,44-45,50H,5,7,9,12-13,18-21H2,1-3H3,(H,47,51)(H,48,49)/t22-,26-,32-/m0/s1
• InChIKey: ZPEPKORSHDYICV-QKNIWELYSA-N
• XLogP: 6.83
• TPSA: 129.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.27
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170697076) is (5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC[C@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is ZPEPKORSHDYICV-QKNIWELYSA-N. The full InChI is InChI=1S/C39H44ClF3N6O4/c1-22(50)18-44-20-25-16-31(39(41,42)43)37(49-38(25)53-3)48-32-9-5-7-27-28(6-4-8-29(27)32)30-14-15-46-36(35(30)40)23-10-11-24(33(17-23)52-2)19-45-21-26-12-13-34(51)47-26/h4,6,8,10-11,14-17,22,26,32,44-45,50H,5,7,9,12-13,18-21H2,1-3H3,(H,47,51)(H,48,49)/t22-,26-,32-/m0/s1.

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

(5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 753.27 g/mol, XLogP of 6.83, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[4-[3-chloro-4-[(5S)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).