1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

C39H39Cl2FN4O6 — CID 146297151

IUPAC1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H39Cl2FN4O6/c1-50-33-17-21(16-31(42)29(33)20-43-19-23-9-12-34(47)45-23)24-5-3-8-28(35(24)41)25-6-4-7-27-26(25)10-11-32(27)52-37-30(40)15-22(36(46-37)51-2)18-44-39(13-14-39)38(48)49/h3-8,15-17,23,32,43-44H,9-14,18-20H2,1-2H3,(H,45,47)(H,48,49)/t23-,32-/m0/s1
InChIKeyHYTWEYKSNFJQGF-UDNBHOFDSA-N
MW749.67 g/mol
LogP7.02
Rot. Bonds14

About 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid

1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 146297151) has the molecular formula C39H39Cl2FN4O6 and a molecular weight of 749.67 g/mol. Its IUPAC name is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID146297151
Molecular FormulaC39H39Cl2FN4O6
Molecular Weight749.67 g/mol
Exact Mass748.22
IUPAC Name1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H39Cl2FN4O6/c1-50-33-17-21(16-31(42)29(33)20-43-19-23-9-12-34(47)45-23)24-5-3-8-28(35(24)41)25-6-4-7-27-26(25)10-11-32(27)52-37-30(40)15-22(36(46-37)51-2)18-44-39(13-14-39)38(48)49/h3-8,15-17,23,32,43-44H,9-14,18-20H2,1-2H3,(H,45,47)(H,48,49)/t23-,32-/m0/s1
InChIKeyHYTWEYKSNFJQGF-UDNBHOFDSA-N
XLogP7.02
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.67
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

US10774071, Example B-120
CID 146297150
US10774071, Example B-141
CID 146297154
US10774071, Example B-220
CID 146297185
US10774071, Example B-230
CID 146297198
US10774071, Example B-269
CID 146297214
US10774071, Example B-5
CID 146297226
US10774071, Example B-258
CID 146297228
US10774071, Example B-7
CID 146297235
US10774071, Example B-270
CID 146297244
US10774071, Example B-29
CID 146297246
US10774071, Example B-36
CID 146297252
US10774071, Example B-12
CID 146297310

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid (CID 146297151) is 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC4(C(=O)O)CC4)cc3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is HYTWEYKSNFJQGF-UDNBHOFDSA-N. The full InChI is InChI=1S/C39H39Cl2FN4O6/c1-50-33-17-21(16-31(42)29(33)20-43-19-23-9-12-34(47)45-23)24-5-3-8-28(35(24)41)25-6-4-7-27-26(25)10-11-32(27)52-37-30(40)15-22(36(46-37)51-2)18-44-39(13-14-39)38(48)49/h3-8,15-17,23,32,43-44H,9-14,18-20H2,1-2H3,(H,45,47)(H,48,49)/t23-,32-/m0/s1.
What are the key properties of 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid?
1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 749.67 g/mol, XLogP of 7.02, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146297151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).