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

C40H44ClF3N8O4 — CID 175512879

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

(5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one (PubChem CID 175512879) has the molecular formula C40H44ClF3N8O4 and a molecular weight of 793.29 g/mol. Its IUPAC name is (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one
• PubChem CID: 175512879
• Molecular Formula: C40H44ClF3N8O4
• Molecular Weight: 793.29 g/mol
• Exact Mass: 792.31
• IUPAC Name: (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C40H44ClF3N8O4/c1-22(53)52-17-14-25(15-18-52)46-20-23-7-9-32(49-38(23)55-2)29-13-16-45-36(35(29)41)28-6-4-5-27-26(28)8-10-31(27)48-37-30(40(42,43)44)19-24(39(51-37)56-3)21-47-33-11-12-34(54)50-33/h4-7,9,13,16,19,25,31,33,46-47H,8,10-12,14-15,17-18,20-21H2,1-3H3,(H,48,51)(H,50,54)/t31-,33-/m0/s1
• InChIKey: URGCVNBIKSKKBL-WEZIJMHWSA-N
• XLogP: 6.42
• TPSA: 142.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.29
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one (CID 175512879) is (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCN(C(C)=O)CC1.

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

The InChIKey is URGCVNBIKSKKBL-WEZIJMHWSA-N. The full InChI is InChI=1S/C40H44ClF3N8O4/c1-22(53)52-17-14-25(15-18-52)46-20-23-7-9-32(49-38(23)55-2)29-13-16-45-36(35(29)41)28-6-4-5-27-26(28)8-10-31(27)48-37-30(40(42,43)44)19-24(39(51-37)56-3)21-47-33-11-12-34(54)50-33/h4-7,9,13,16,19,25,31,33,46-47H,8,10-12,14-15,17-18,20-21H2,1-3H3,(H,48,51)(H,50,54)/t31-,33-/m0/s1.

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

(5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one has a molecular weight of 793.29 g/mol, XLogP of 6.42, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[6-[[(1S)-4-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 175512879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).