(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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 146297238

IUPAC(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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(CNCC4CC(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43ClF3N5O5/c1-52-37-23(19-46-21-25-10-14-35(51)47-25)9-12-33(48-37)31-8-4-7-30(36(31)41)27-5-3-6-29-28(27)11-13-34(29)54-39-32(40(42,43)44)17-24(38(49-39)53-2)20-45-18-22-15-26(50)16-22/h3-9,12,17,22,25-26,34,45-46,50H,10-11,13-16,18-21H2,1-2H3,(H,47,51)/t22?,25-,26?,34-/m0/s1
InChIKeyIUHVKMUEKFJIRC-RDOYHWLSSA-N
MW766.26 g/mol
LogP6.80
Rot. Bonds14

About (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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 146297238) 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-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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 CID146297238
Molecular FormulaC40H43ClF3N5O5
Molecular Weight766.26 g/mol
Exact Mass765.29
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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(CNCC4CC(O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C40H43ClF3N5O5/c1-52-37-23(19-46-21-25-10-14-35(51)47-25)9-12-33(48-37)31-8-4-7-30(36(31)41)27-5-3-6-29-28(27)11-13-34(29)54-39-32(40(42,43)44)17-24(38(49-39)53-2)20-45-18-22-15-26(50)16-22/h3-9,12,17,22,25-26,34,45-46,50H,10-11,13-16,18-21H2,1-2H3,(H,47,51)/t22?,25-,26?,34-/m0/s1
InChIKeyIUHVKMUEKFJIRC-RDOYHWLSSA-N
XLogP6.80
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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 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
US10774071, Example B-216
CID 146297188

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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 146297238) is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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(CNCC4CC(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-hydroxycyclobutyl)methylamino]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 IUHVKMUEKFJIRC-RDOYHWLSSA-N. The full InChI is InChI=1S/C40H43ClF3N5O5/c1-52-37-23(19-46-21-25-10-14-35(51)47-25)9-12-33(48-37)31-8-4-7-30(36(31)41)27-5-3-6-29-28(27)11-13-34(29)54-39-32(40(42,43)44)17-24(38(49-39)53-2)20-45-18-22-15-26(50)16-22/h3-9,12,17,22,25-26,34,45-46,50H,10-11,13-16,18-21H2,1-2H3,(H,47,51)/t22?,25-,26?,34-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[[5-[[(3-hydroxycyclobutyl)methylamino]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-hydroxycyclobutyl)methylamino]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 6.80, 14 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-hydroxycyclobutyl)methylamino]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 146297238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).