3-[1-[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]ethylamino]propanoic acid

C39H41ClF3N5O6 — CID 146297150

IUPAC3-[1-[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]ethylamino]propanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C(C)NCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N5O6/c1-21(45-17-16-34(50)51)29-18-30(39(41,42)43)38(48-37(29)53-3)54-32-14-12-25-24(6-4-7-26(25)32)27-8-5-9-28(35(27)40)31-13-10-22(36(47-31)52-2)19-44-20-23-11-15-33(49)46-23/h4-10,13,18,21,23,32,44-45H,11-12,14-17,19-20H2,1-3H3,(H,46,49)(H,50,51)/t21?,23-,32-/m0/s1
InChIKeyGVWRVQIEFOOMRX-KFDYHDDWSA-N
MW768.23 g/mol
LogP7.06
Rot. Bonds15

About 3-[1-[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]ethylamino]propanoic acid

3-[1-[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]ethylamino]propanoic acid (PubChem CID 146297150) has the molecular formula C39H41ClF3N5O6 and a molecular weight of 768.23 g/mol. Its IUPAC name is 3-[1-[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]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[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]ethylamino]propanoic acid
PubChem CID146297150
Molecular FormulaC39H41ClF3N5O6
Molecular Weight768.23 g/mol
Exact Mass767.27
IUPAC Name3-[1-[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]ethylamino]propanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C(C)NCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41ClF3N5O6/c1-21(45-17-16-34(50)51)29-18-30(39(41,42)43)38(48-37(29)53-3)54-32-14-12-25-24(6-4-7-26(25)32)27-8-5-9-28(35(27)40)31-13-10-22(36(47-31)52-2)19-44-20-23-11-15-33(49)46-23/h4-10,13,18,21,23,32,44-45H,11-12,14-17,19-20H2,1-3H3,(H,46,49)(H,50,51)/t21?,23-,32-/m0/s1
InChIKeyGVWRVQIEFOOMRX-KFDYHDDWSA-N
XLogP7.06
TPSA143.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.23
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[1-[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]ethylamino]propanoic acid with MolForge

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Related Compounds

US10774071, Example A-2
CID 146294660
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-55
CID 146297109
US10774071, Example A-79
CID 146297114
US10774071, Example B-62
CID 146297137
US10774071, Example B-128
CID 146297151
US10774071, Example B-141
CID 146297154
US10774071, Example B-161
CID 146297158
US10774071, Example A-3
CID 146297164
US10774071, Example A-4
CID 146297166
US10774071, Example B-168
CID 146297170

Frequently Asked Questions

What is the IUPAC name of 3-[1-[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]ethylamino]propanoic acid?
The IUPAC name of 3-[1-[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]ethylamino]propanoic acid (CID 146297150) is 3-[1-[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]ethylamino]propanoic acid.
What is the SMILES notation for 3-[1-[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]ethylamino]propanoic acid?
The canonical SMILES for 3-[1-[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]ethylamino]propanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C(C)NCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 3-[1-[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]ethylamino]propanoic acid?
The InChIKey is GVWRVQIEFOOMRX-KFDYHDDWSA-N. The full InChI is InChI=1S/C39H41ClF3N5O6/c1-21(45-17-16-34(50)51)29-18-30(39(41,42)43)38(48-37(29)53-3)54-32-14-12-25-24(6-4-7-26(25)32)27-8-5-9-28(35(27)40)31-13-10-22(36(47-31)52-2)19-44-20-23-11-15-33(49)46-23/h4-10,13,18,21,23,32,44-45H,11-12,14-17,19-20H2,1-3H3,(H,46,49)(H,50,51)/t21?,23-,32-/m0/s1.
What are the key properties of 3-[1-[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]ethylamino]propanoic acid?
3-[1-[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]ethylamino]propanoic acid has a molecular weight of 768.23 g/mol, XLogP of 7.06, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[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]ethylamino]propanoic acid is sourced from PubChem (CID 146297150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).