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]methyl-methylamino]acetic acid

C38H39ClF3N5O6 — CID 146297228

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]methyl-methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H39ClF3N5O6/c1-47(20-33(49)50)19-22-16-29(38(40,41)42)37(46-36(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(45-30)51-2)17-43-18-23-11-15-32(48)44-23/h4-10,13,16,23,31,43H,11-12,14-15,17-20H2,1-3H3,(H,44,48)(H,49,50)/t23-,31-/m0/s1
InChIKeyWPNBUHWGMUSDOV-FWUCURJTSA-N
MW754.21 g/mol
LogP6.45
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]methyl-methylamino]acetic acid

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]methyl-methylamino]acetic acid (PubChem CID 146297228) has the molecular formula C38H39ClF3N5O6 and a molecular weight of 754.21 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]methyl-methylamino]acetic acid.

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]methyl-methylamino]acetic acid
PubChem CID146297228
Molecular FormulaC38H39ClF3N5O6
Molecular Weight754.21 g/mol
Exact Mass753.25
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]methyl-methylamino]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H39ClF3N5O6/c1-47(20-33(49)50)19-22-16-29(38(40,41)42)37(46-36(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(45-30)51-2)17-43-18-23-11-15-32(48)44-23/h4-10,13,16,23,31,43H,11-12,14-15,17-20H2,1-3H3,(H,44,48)(H,49,50)/t23-,31-/m0/s1
InChIKeyWPNBUHWGMUSDOV-FWUCURJTSA-N
XLogP6.45
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.21
LogP ≤ 56.45
H-Bond Donors ≤ 53
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]methyl-methylamino]acetic acid with MolForge

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Related Compounds

US10774071, Example A-39
CID 146297105
US10774071, Example A-34
CID 146297106
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-107
CID 146297125
US10774071, Example B-62
CID 146297137
US10774071, Example B-120
CID 146297150
US10774071, Example B-128
CID 146297151
US10774071, Example B-141
CID 146297154
US10774071, Example B-161
CID 146297158
US10774071, Example B-168
CID 146297170
US10774071, Example B-206
CID 146297177

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]methyl-methylamino]acetic acid?
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]methyl-methylamino]acetic acid (CID 146297228) 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]methyl-methylamino]acetic acid.
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]methyl-methylamino]acetic acid?
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]methyl-methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN(C)CC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
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]methyl-methylamino]acetic acid?
The InChIKey is WPNBUHWGMUSDOV-FWUCURJTSA-N. The full InChI is InChI=1S/C38H39ClF3N5O6/c1-47(20-33(49)50)19-22-16-29(38(40,41)42)37(46-36(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(45-30)51-2)17-43-18-23-11-15-32(48)44-23/h4-10,13,16,23,31,43H,11-12,14-15,17-20H2,1-3H3,(H,44,48)(H,49,50)/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]methyl-methylamino]acetic acid?
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]methyl-methylamino]acetic acid has a molecular weight of 754.21 g/mol, XLogP of 6.45, 14 rotatable bonds, 3 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]methyl-methylamino]acetic acid is sourced from PubChem (CID 146297228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).