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

C37H40ClF3N6O5 — CID 170697247

IUPAC(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H40ClF3N6O5/c1-20(48)16-42-18-22-15-28(37(39,40)41)36(47-35(22)51-3)52-30-11-9-24-25(30)5-4-6-26(24)33-32(38)27(13-14-44-33)29-10-7-21(34(46-29)50-2)17-43-19-23-8-12-31(49)45-23/h4-7,10,13-15,20,23,30,42-43,48H,8-9,11-12,16-19H2,1-3H3,(H,45,49)/t20-,23+,30+/m1/s1
InChIKeyIRJCHIIAHGIBMN-PNEDJKHOSA-N
MW741.21 g/mol
LogP5.80
Rot. Bonds14

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

(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697247) has the molecular formula C37H40ClF3N6O5 and a molecular weight of 741.21 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697247
Molecular FormulaC37H40ClF3N6O5
Molecular Weight741.21 g/mol
Exact Mass740.27
IUPAC Name(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H40ClF3N6O5/c1-20(48)16-42-18-22-15-28(37(39,40)41)36(47-35(22)51-3)52-30-11-9-24-25(30)5-4-6-26(24)33-32(38)27(13-14-44-33)29-10-7-21(34(46-29)50-2)17-43-19-23-8-12-31(49)45-23/h4-7,10,13-15,20,23,30,42-43,48H,8-9,11-12,16-19H2,1-3H3,(H,45,49)/t20-,23+,30+/m1/s1
InChIKeyIRJCHIIAHGIBMN-PNEDJKHOSA-N
XLogP5.80
TPSA139.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.21
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-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-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697247) is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H](C)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is IRJCHIIAHGIBMN-PNEDJKHOSA-N. The full InChI is InChI=1S/C37H40ClF3N6O5/c1-20(48)16-42-18-22-15-28(37(39,40)41)36(47-35(22)51-3)52-30-11-9-24-25(30)5-4-6-26(24)33-32(38)27(13-14-44-33)29-10-7-21(34(46-29)50-2)17-43-19-23-8-12-31(49)45-23/h4-7,10,13-15,20,23,30,42-43,48H,8-9,11-12,16-19H2,1-3H3,(H,45,49)/t20-,23+,30+/m1/s1.
What are the key properties of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 741.21 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).