2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide

C38H40ClF3N6O5 — CID 146297551

IUPAC2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide
SMILESCNC(=O)CNCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)nc1OC
InChIInChI=1S/C38H40ClF3N6O5/c1-43-33(50)20-45-18-22-16-29(38(40,41)42)37(48-36(22)52-3)53-31-14-12-25-24(6-4-7-26(25)31)27-8-5-9-28(34(27)39)30-13-10-21(35(47-30)51-2)17-44-19-23-11-15-32(49)46-23/h4-10,13,16,23,31,44-45H,11-12,14-15,17-20H2,1-3H3,(H,43,50)(H,46,49)/t23-,31-/m0/s1
InChIKeyGQFQPZIXYVAJKM-FWUCURJTSA-N
MW753.22 g/mol
LogP5.77
Rot. Bonds14

About 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide (PubChem CID 146297551) has the molecular formula C38H40ClF3N6O5 and a molecular weight of 753.22 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide
PubChem CID146297551
Molecular FormulaC38H40ClF3N6O5
Molecular Weight753.22 g/mol
Exact Mass752.27
IUPAC Name2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide
SMILESCNC(=O)CNCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)nc1OC
InChIInChI=1S/C38H40ClF3N6O5/c1-43-33(50)20-45-18-22-16-29(38(40,41)42)37(48-36(22)52-3)53-31-14-12-25-24(6-4-7-26(25)31)27-8-5-9-28(34(27)39)30-13-10-21(35(47-30)51-2)17-44-19-23-11-15-32(49)46-23/h4-10,13,16,23,31,44-45H,11-12,14-15,17-20H2,1-3H3,(H,43,50)(H,46,49)/t23-,31-/m0/s1
InChIKeyGQFQPZIXYVAJKM-FWUCURJTSA-N
XLogP5.77
TPSA135.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.22
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide 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 A-29
CID 146297182
US10774071, Example B-210
CID 146297183
US10774071, Example B-214
CID 146297184
US10774071, Example B-220
CID 146297185
US10774071, Example B-221
CID 146297187

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide?
The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide (CID 146297551) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide is CNC(=O)CNCc1cc(C(F)(F)F)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)nc1OC.
What is the InChIKey of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide?
The InChIKey is GQFQPZIXYVAJKM-FWUCURJTSA-N. The full InChI is InChI=1S/C38H40ClF3N6O5/c1-43-33(50)20-45-18-22-16-29(38(40,41)42)37(48-36(22)52-3)53-31-14-12-25-24(6-4-7-26(25)31)27-8-5-9-28(34(27)39)30-13-10-21(35(47-30)51-2)17-44-19-23-11-15-32(49)46-23/h4-10,13,16,23,31,44-45H,11-12,14-15,17-20H2,1-3H3,(H,43,50)(H,46,49)/t23-,31-/m0/s1.
What are the key properties of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide?
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide has a molecular weight of 753.22 g/mol, XLogP of 5.77, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-N-methylacetamide is sourced from PubChem (CID 146297551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).