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

C39H41ClF3N5O5 — CID 146297236

IUPAC(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C)(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N5O5/c1-38(50)20-48(21-38)19-23-16-30(39(41,42)43)37(47-36(23)52-3)53-32-14-12-26-25(6-4-7-27(26)32)28-8-5-9-29(34(28)40)31-13-10-22(35(46-31)51-2)17-44-18-24-11-15-33(49)45-24/h4-10,13,16,24,32,44,50H,11-12,14-15,17-21H2,1-3H3,(H,45,49)/t24-,32-/m0/s1
InChIKeyKHWHUHFVDFMGFK-BNHRFMORSA-N
MW752.23 g/mol
LogP6.50
Rot. Bonds12

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

(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146297236) has the molecular formula C39H41ClF3N5O5 and a molecular weight of 752.23 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146297236
Molecular FormulaC39H41ClF3N5O5
Molecular Weight752.23 g/mol
Exact Mass751.27
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C)(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N5O5/c1-38(50)20-48(21-38)19-23-16-30(39(41,42)43)37(47-36(23)52-3)53-32-14-12-26-25(6-4-7-27(26)32)28-8-5-9-29(34(28)40)31-13-10-22(35(46-31)51-2)17-44-18-24-11-15-33(49)45-24/h4-10,13,16,24,32,44,50H,11-12,14-15,17-21H2,1-3H3,(H,45,49)/t24-,32-/m0/s1
InChIKeyKHWHUHFVDFMGFK-BNHRFMORSA-N
XLogP6.50
TPSA118.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.23
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146297236) is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C)(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is KHWHUHFVDFMGFK-BNHRFMORSA-N. The full InChI is InChI=1S/C39H41ClF3N5O5/c1-38(50)20-48(21-38)19-23-16-30(39(41,42)43)37(47-36(23)52-3)53-32-14-12-26-25(6-4-7-27(26)32)28-8-5-9-29(34(28)40)31-13-10-22(35(46-31)51-2)17-44-18-24-11-15-33(49)45-24/h4-10,13,16,24,32,44,50H,11-12,14-15,17-21H2,1-3H3,(H,45,49)/t24-,32-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 752.23 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146297236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).