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

C40H46ClF3N8O4 — CID 175512870

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

(5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175512870) has the molecular formula C40H46ClF3N8O4 and a molecular weight of 795.31 g/mol. Its IUPAC name is (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175512870
• Molecular Formula: C40H46ClF3N8O4
• Molecular Weight: 795.31 g/mol
• Exact Mass: 794.33
• IUPAC Name: (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CCC[C@@H]3Nc2nc(OC)c(CNC[C@H]3CCC(=O)N3)cc2C(F)(F)F)N1
• InChI: InChI=1S/C40H46ClF3N8O4/c1-55-37-23(19-46-21-26-9-11-34(53)48-26)17-31(40(42,43)44)36(51-37)50-32-8-4-5-28-29(32)6-3-7-30(28)39(25-13-15-45-16-14-25)33(41)18-24(38(52-39)56-2)20-47-22-27-10-12-35(54)49-27/h3,6-7,13-18,26-27,32,46-47,52H,4-5,8-12,19-22H2,1-2H3,(H,48,53)(H,49,54)(H,50,51)/t26-,27-,32+,39?/m1/s1
• InChIKey: SKQIOTVBPNTHFA-OLCXRJIQSA-N
• XLogP: 5.06
• TPSA: 150.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.31
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175512870) is (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CCC[C@@H]3Nc2nc(OC)c(CNC[C@H]3CCC(=O)N3)cc2C(F)(F)F)N1.

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

The InChIKey is SKQIOTVBPNTHFA-OLCXRJIQSA-N. The full InChI is InChI=1S/C40H46ClF3N8O4/c1-55-37-23(19-46-21-26-9-11-34(53)48-26)17-31(40(42,43)44)36(51-37)50-32-8-4-5-28-29(32)6-3-7-30(28)39(25-13-15-45-16-14-25)33(41)18-24(38(52-39)56-2)20-47-22-27-10-12-35(54)49-27/h3,6-7,13-18,26-27,32,46-47,52H,4-5,8-12,19-22H2,1-2H3,(H,48,53)(H,49,54)(H,50,51)/t26-,27-,32+,39?/m1/s1.

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

(5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 795.31 g/mol, XLogP of 5.06, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[[(1S)-5-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175512870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).