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

C39H43ClF3N7O5 — CID 175512814

IUPAC(5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNC[C@H]3CCC(=O)N3)cc2C(F)(F)F)N1
InChIInChI=1S/C39H43ClF3N7O5/c1-53-35-22(18-45-20-25-6-10-33(51)47-25)16-30(39(41,42)43)37(49-35)55-31-9-8-27-28(31)4-3-5-29(27)38(24-12-14-44-15-13-24)32(40)17-23(36(50-38)54-2)19-46-21-26-7-11-34(52)48-26/h3-5,12-17,25-26,31,45-46,50H,6-11,18-21H2,1-2H3,(H,47,51)(H,48,52)/t25-,26-,31+,38?/m1/s1
InChIKeyAEFZBBOITCMLLL-JRHRAOJNSA-N
MW782.26 g/mol
LogP4.63
Rot. Bonds14

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

(5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175512814) has the molecular formula C39H43ClF3N7O5 and a molecular weight of 782.26 g/mol. Its IUPAC name is (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID175512814
Molecular FormulaC39H43ClF3N7O5
Molecular Weight782.26 g/mol
Exact Mass781.30
IUPAC Name(5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNC[C@H]3CCC(=O)N3)cc2C(F)(F)F)N1
InChIInChI=1S/C39H43ClF3N7O5/c1-53-35-22(18-45-20-25-6-10-33(51)47-25)16-30(39(41,42)43)37(49-35)55-31-9-8-27-28(31)4-3-5-29(27)38(24-12-14-44-15-13-24)32(40)17-23(36(50-38)54-2)19-46-21-26-7-11-34(52)48-26/h3-5,12-17,25-26,31,45-46,50H,6-11,18-21H2,1-2H3,(H,47,51)(H,48,52)/t25-,26-,31+,38?/m1/s1
InChIKeyAEFZBBOITCMLLL-JRHRAOJNSA-N
XLogP4.63
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.26
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175512814) is (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COC1=C(CNC[C@H]2CCC(=O)N2)C=C(Cl)C(c2ccncc2)(c2cccc3c2CC[C@@H]3Oc2nc(OC)c(CNC[C@H]3CCC(=O)N3)cc2C(F)(F)F)N1.
What is the InChIKey of (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is AEFZBBOITCMLLL-JRHRAOJNSA-N. The full InChI is InChI=1S/C39H43ClF3N7O5/c1-53-35-22(18-45-20-25-6-10-33(51)47-25)16-30(39(41,42)43)37(49-35)55-31-9-8-27-28(31)4-3-5-29(27)38(24-12-14-44-15-13-24)32(40)17-23(36(50-38)54-2)19-46-21-26-7-11-34(52)48-26/h3-5,12-17,25-26,31,45-46,50H,6-11,18-21H2,1-2H3,(H,47,51)(H,48,52)/t25-,26-,31+,38?/m1/s1.
What are the key properties of (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 782.26 g/mol, XLogP of 4.63, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[6-[[(1S)-4-[3-chloro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridin-4-yl-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175512814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).