2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid

C44H49ClF3N5O6 — CID 170135195

About 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid

2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid (PubChem CID 170135195) has the molecular formula C44H49ClF3N5O6 and a molecular weight of 836.35 g/mol. Its IUPAC name is 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid
• PubChem CID: 170135195
• Molecular Formula: C44H49ClF3N5O6
• Molecular Weight: 836.35 g/mol
• Exact Mass: 835.33
• IUPAC Name: 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CCC4Oc3nc(OC)c(CN(CC(=O)O)CC4CCCCC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C44H49ClF3N5O6/c1-57-41-27(21-49-22-29-15-19-38(54)50-29)14-17-36(51-41)34-13-7-12-33(40(34)45)30-10-6-11-32-31(30)16-18-37(32)59-43-35(44(46,47)48)20-28(42(52-43)58-2)24-53(25-39(55)56)23-26-8-4-3-5-9-26/h6-7,10-14,17,20,26,29,37,49H,3-5,8-9,15-16,18-19,21-25H2,1-2H3,(H,50,54)(H,55,56)/t29-,37?/m0/s1
• InChIKey: RPPKWUYNEFSHGK-VFIQEOMOSA-N
• XLogP: 8.40
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.35
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid?

The IUPAC name of 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid (CID 170135195) is 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid.

What is the SMILES notation for 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid?

The canonical SMILES for 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid is COc1nc(-c2cccc(-c3cccc4c3CCC4Oc3nc(OC)c(CN(CC(=O)O)CC4CCCCC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid?

The InChIKey is RPPKWUYNEFSHGK-VFIQEOMOSA-N. The full InChI is InChI=1S/C44H49ClF3N5O6/c1-57-41-27(21-49-22-29-15-19-38(54)50-29)14-17-36(51-41)34-13-7-12-33(40(34)45)30-10-6-11-32-31(30)16-18-37(32)59-43-35(44(46,47)48)20-28(42(52-43)58-2)24-53(25-39(55)56)23-26-8-4-3-5-9-26/h6-7,10-14,17,20,26,29,37,49H,3-5,8-9,15-16,18-19,21-25H2,1-2H3,(H,50,54)(H,55,56)/t29-,37?/m0/s1.

What are the key properties of 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid?

2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid has a molecular weight of 836.35 g/mol, XLogP of 8.40, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[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-(cyclohexylmethyl)amino]acetic acid is sourced from PubChem (CID 170135195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).