(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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

C40H43ClF3N5O5 — CID 146297500

IUPAC(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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(CNC4CC(C)(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43ClF3N5O5/c1-39(51)17-25(18-39)46-20-23-16-31(40(42,43)44)38(49-37(23)53-3)54-33-14-12-27-26(6-4-7-28(27)33)29-8-5-9-30(35(29)41)32-13-10-22(36(48-32)52-2)19-45-21-24-11-15-34(50)47-24/h4-10,13,16,24-25,33,45-46,51H,11-12,14-15,17-21H2,1-3H3,(H,47,50)/t24-,25?,33-,39?/m0/s1
InChIKeyGXBIUQCASZVEDB-HLXYONJYSA-N
MW766.26 g/mol
LogP6.94
Rot. Bonds13

About (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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 146297500) has the molecular formula C40H43ClF3N5O5 and a molecular weight of 766.26 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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 CID146297500
Molecular FormulaC40H43ClF3N5O5
Molecular Weight766.26 g/mol
Exact Mass765.29
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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(CNC4CC(C)(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43ClF3N5O5/c1-39(51)17-25(18-39)46-20-23-16-31(40(42,43)44)38(49-37(23)53-3)54-33-14-12-27-26(6-4-7-28(27)33)29-8-5-9-30(35(29)41)32-13-10-22(36(48-32)52-2)19-45-21-24-11-15-34(50)47-24/h4-10,13,16,24-25,33,45-46,51H,11-12,14-15,17-21H2,1-3H3,(H,47,50)/t24-,25?,33-,39?/m0/s1
InChIKeyGXBIUQCASZVEDB-HLXYONJYSA-N
XLogP6.94
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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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Related Compounds

US10774071, Example B-62
CID 146297137
US10774071, Example B-120
CID 146297150
US10774071, Example B-141
CID 146297154
US10774071, Example B-161
CID 146297158
US10774071, Example B-168
CID 146297170
US10774071, Example B-206
CID 146297177
US10774071, Example A-22
CID 146297179
US10774071, Example B-208
CID 146297181
US10774071, Example B-210
CID 146297183
US10774071, Example B-214
CID 146297184
US10774071, Example B-220
CID 146297185
US10774071, Example B-221
CID 146297187

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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 146297500) is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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(CNC4CC(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-methylcyclobutyl)amino]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 GXBIUQCASZVEDB-HLXYONJYSA-N. The full InChI is InChI=1S/C40H43ClF3N5O5/c1-39(51)17-25(18-39)46-20-23-16-31(40(42,43)44)38(49-37(23)53-3)54-33-14-12-27-26(6-4-7-28(27)33)29-8-5-9-30(35(29)41)32-13-10-22(36(48-32)52-2)19-45-21-24-11-15-34(50)47-24/h4-10,13,16,24-25,33,45-46,51H,11-12,14-15,17-21H2,1-3H3,(H,47,50)/t24-,25?,33-,39?/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxy-3-methylcyclobutyl)amino]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-methylcyclobutyl)amino]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 766.26 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 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-methylcyclobutyl)amino]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 146297500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).