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

C39H42ClF3N8O4 — CID 170697157

IUPAC(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClF3N8O4/c1-54-37-21(17-44-19-23-7-12-32(52)47-23)6-10-31(50-37)28-14-15-46-35(34(28)40)27-5-3-4-26-25(27)9-11-30(26)49-36-29(39(41,42)43)16-22(38(51-36)55-2)18-45-20-24-8-13-33(53)48-24/h3-6,10,14-16,23-24,30,44-45H,7-9,11-13,17-20H2,1-2H3,(H,47,52)(H,48,53)(H,49,51)/t23-,24-,30-/m0/s1
InChIKeyYVNGTIBQZUGKSB-JYUFKMNQSA-N
MW779.26 g/mol
LogP5.73
Rot. Bonds14

About (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697157) has the molecular formula C39H42ClF3N8O4 and a molecular weight of 779.26 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697157
Molecular FormulaC39H42ClF3N8O4
Molecular Weight779.26 g/mol
Exact Mass778.30
IUPAC Name(5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H42ClF3N8O4/c1-54-37-21(17-44-19-23-7-12-32(52)47-23)6-10-31(50-37)28-14-15-46-35(34(28)40)27-5-3-4-26-25(27)9-11-30(26)49-36-29(39(41,42)43)16-22(38(51-36)55-2)18-45-20-24-8-13-33(53)48-24/h3-6,10,14-16,23-24,30,44-45H,7-9,11-13,17-20H2,1-2H3,(H,47,52)(H,48,53)(H,49,51)/t23-,24-,30-/m0/s1
InChIKeyYVNGTIBQZUGKSB-JYUFKMNQSA-N
XLogP5.73
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.26
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697157) is (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is YVNGTIBQZUGKSB-JYUFKMNQSA-N. The full InChI is InChI=1S/C39H42ClF3N8O4/c1-54-37-21(17-44-19-23-7-12-32(52)47-23)6-10-31(50-37)28-14-15-46-35(34(28)40)27-5-3-4-26-25(27)9-11-30(26)49-36-29(39(41,42)43)16-22(38(51-36)55-2)18-45-20-24-8-13-33(53)48-24/h3-6,10,14-16,23-24,30,44-45H,7-9,11-13,17-20H2,1-2H3,(H,47,52)(H,48,53)(H,49,51)/t23-,24-,30-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-chloro-2-[(1S)-1-[[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 779.26 g/mol, XLogP of 5.73, 14 rotatable bonds, 5 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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).