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

C41H47ClF3N7O5 — CID 175512856

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

(5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175512856) has the molecular formula C41H47ClF3N7O5 and a molecular weight of 810.32 g/mol. Its IUPAC name is (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175512856
• Molecular Formula: C41H47ClF3N7O5
• Molecular Weight: 810.32 g/mol
• Exact Mass: 809.33
• IUPAC Name: (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COC1=C(CNC[C@@H]2CCC(=O)N2)C=CC(c2ccncc2Cl)(c2cccc3c2CC[C@H]3Oc2nc(OC)c(CNC3CCN(C(C)=O)CC3)cc2C(F)(F)F)N1
• InChI: InChI=1S/C41H47ClF3N7O5/c1-24(53)52-17-13-27(14-18-52)48-21-26-19-33(41(43,44)45)39(50-37(26)55-2)57-35-9-8-29-30(35)5-4-6-31(29)40(32-12-16-46-23-34(32)42)15-11-25(38(51-40)56-3)20-47-22-28-7-10-36(54)49-28/h4-6,11-12,15-16,19,23,27-28,35,47-48,51H,7-10,13-14,17-18,20-22H2,1-3H3,(H,49,54)/t28-,35+,40?/m0/s1
• InChIKey: LCHCXCCFUOPKKL-RXJMRCRQSA-N
• XLogP: 5.45
• TPSA: 138.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.32
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (CID 175512856) is (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is COC1=C(CNC[C@@H]2CCC(=O)N2)C=CC(c2ccncc2Cl)(c2cccc3c2CC[C@H]3Oc2nc(OC)c(CNC3CCN(C(C)=O)CC3)cc2C(F)(F)F)N1.

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

The InChIKey is LCHCXCCFUOPKKL-RXJMRCRQSA-N. The full InChI is InChI=1S/C41H47ClF3N7O5/c1-24(53)52-17-13-27(14-18-52)48-21-26-19-33(41(43,44)45)39(50-37(26)55-2)57-35-9-8-29-30(35)5-4-6-31(29)40(32-12-16-46-23-34(32)42)15-11-25(38(51-40)56-3)20-47-22-28-7-10-36(54)49-28/h4-6,11-12,15-16,19,23,27-28,35,47-48,51H,7-10,13-14,17-18,20-22H2,1-3H3,(H,49,54)/t28-,35+,40?/m0/s1.

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

(5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 810.32 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[(1R)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-6-(3-chloro-4-pyridinyl)-2-methoxy-1H-pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175512856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).