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

C38H42ClF3N6O5 — CID 170696603

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

(5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696603) has the molecular formula C38H42ClF3N6O5 and a molecular weight of 755.24 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170696603
• Molecular Formula: C38H42ClF3N6O5
• Molecular Weight: 755.24 g/mol
• Exact Mass: 754.29
• IUPAC Name: (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CCC[C@H]4Oc3nc(OC)c(CNC[C@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H42ClF3N6O5/c1-21(49)17-43-19-23-16-29(38(40,41)42)37(48-36(23)52-3)53-31-9-5-6-25-26(31)7-4-8-27(25)34-33(39)28(14-15-45-34)30-12-10-22(35(47-30)51-2)18-44-20-24-11-13-32(50)46-24/h4,7-8,10,12,14-16,21,24,31,43-44,49H,5-6,9,11,13,17-20H2,1-3H3,(H,46,50)/t21-,24-,31+/m0/s1
• InChIKey: RTWNZBSKFRJLSC-ILDUCWCCSA-N
• XLogP: 6.19
• TPSA: 139.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.24
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170696603) is (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CCC[C@H]4Oc3nc(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-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is RTWNZBSKFRJLSC-ILDUCWCCSA-N. The full InChI is InChI=1S/C38H42ClF3N6O5/c1-21(49)17-43-19-23-16-29(38(40,41)42)37(48-36(23)52-3)53-31-9-5-6-25-26(31)7-4-8-27(25)34-33(39)28(14-15-45-34)30-12-10-22(35(47-30)51-2)18-44-20-24-11-13-32(50)46-24/h4,7-8,10,12,14-16,21,24,31,43-44,49H,5-6,9,11,13,17-20H2,1-3H3,(H,46,50)/t21-,24-,31+/m0/s1.

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

(5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 755.24 g/mol, XLogP of 6.19, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[3-chloro-2-[(5R)-5-[[5-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).