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

C40H44ClF3N8O4 — CID 170696700

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

(5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696700) has the molecular formula C40H44ClF3N8O4 and a molecular weight of 793.29 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170696700
• Molecular Formula: C40H44ClF3N8O4
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.31
• IUPAC Name: (5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C40H44ClF3N8O4/c1-55-38-22(18-45-20-24-10-13-33(53)48-24)9-12-32(51-38)29-15-16-47-36(35(29)41)28-7-3-6-27-26(28)5-4-8-31(27)50-37-30(40(42,43)44)17-23(39(52-37)56-2)19-46-21-25-11-14-34(54)49-25/h3,6-7,9,12,15-17,24-25,31,45-46H,4-5,8,10-11,13-14,18-21H2,1-2H3,(H,48,53)(H,49,54)(H,50,52)/t24-,25-,31-/m0/s1
• InChIKey: JEKTWCCPKXHGNV-WBXFWKJNSA-N
• XLogP: 6.12
• TPSA: 151.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.29
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170696700) is (5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CCC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is JEKTWCCPKXHGNV-WBXFWKJNSA-N. The full InChI is InChI=1S/C40H44ClF3N8O4/c1-55-38-22(18-45-20-24-10-13-33(53)48-24)9-12-32(51-38)29-15-16-47-36(35(29)41)28-7-3-6-27-26(28)5-4-8-31(27)50-37-30(40(42,43)44)17-23(39(52-37)56-2)19-46-21-25-11-14-34(54)49-25/h3,6-7,9,12,15-17,24-25,31,45-46H,4-5,8,10-11,13-14,18-21H2,1-2H3,(H,48,53)(H,49,54)(H,50,52)/t24-,25-,31-/m0/s1.

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

(5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 793.29 g/mol, XLogP of 6.12, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[3-chloro-2-[(5S)-5-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).