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

C39H42ClF3N6O5 — CID 170696906

IUPAC(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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(CNC4CCOCC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClF3N6O5/c1-51-36-22(19-44-21-25-7-11-33(50)47-25)6-9-31(48-36)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-32(27)54-38-30(39(41,42)43)18-23(37(49-38)52-2)20-46-24-13-16-53-17-14-24/h3-6,9,12,15,18,24-25,32,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,50)/t25-,32-/m0/s1
InChIKeyMRQZOWXEDQOQJY-UKJJDJLKSA-N
MW767.25 g/mol
LogP6.60
Rot. Bonds13

About (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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 170696906) has the molecular formula C39H42ClF3N6O5 and a molecular weight of 767.25 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696906
Molecular FormulaC39H42ClF3N6O5
Molecular Weight767.25 g/mol
Exact Mass766.29
IUPAC Name(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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(CNC4CCOCC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClF3N6O5/c1-51-36-22(19-44-21-25-7-11-33(50)47-25)6-9-31(48-36)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-32(27)54-38-30(39(41,42)43)18-23(37(49-38)52-2)20-46-24-13-16-53-17-14-24/h3-6,9,12,15,18,24-25,32,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,50)/t25-,32-/m0/s1
InChIKeyMRQZOWXEDQOQJY-UKJJDJLKSA-N
XLogP6.60
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.25
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170696906) is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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(CNC4CCOCC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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 MRQZOWXEDQOQJY-UKJJDJLKSA-N. The full InChI is InChI=1S/C39H42ClF3N6O5/c1-51-36-22(19-44-21-25-7-11-33(50)47-25)6-9-31(48-36)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-32(27)54-38-30(39(41,42)43)18-23(37(49-38)52-2)20-46-24-13-16-53-17-14-24/h3-6,9,12,15,18,24-25,32,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,50)/t25-,32-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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 767.25 g/mol, XLogP of 6.60, 13 rotatable bonds, 3 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-[[6-methoxy-5-[(oxan-4-ylamino)methyl]-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 170696906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).