3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid

C38H41ClF3N5O5 — CID 146297121

About 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid

3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid (PubChem CID 146297121) has the molecular formula C38H41ClF3N5O5 and a molecular weight of 740.22 g/mol. Its IUPAC name is 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid
• PubChem CID: 146297121
• Molecular Formula: C38H41ClF3N5O5
• Molecular Weight: 740.22 g/mol
• Exact Mass: 739.27
• IUPAC Name: 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C38H41ClF3N5O5/c1-37(50)17-23(18-37)44-20-21-10-12-31(46-35(21)51-2)28-9-5-8-27(33(28)39)24-6-4-7-26-25(24)11-13-30(26)45-34-29(38(40,41)42)16-22(36(47-34)52-3)19-43-15-14-32(48)49/h4-10,12,16,23,30,43-44,50H,11,13-15,17-20H2,1-3H3,(H,45,47)(H,48,49)/t23?,30-,37?/m0/s1
• InChIKey: DQPMVEZYNALEFY-LFIPHYMDSA-N
• XLogP: 7.17
• TPSA: 137.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.22
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid?

The IUPAC name of 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid (CID 146297121) is 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNCCC(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

What is the InChIKey of 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid?

The InChIKey is DQPMVEZYNALEFY-LFIPHYMDSA-N. The full InChI is InChI=1S/C38H41ClF3N5O5/c1-37(50)17-23(18-37)44-20-21-10-12-31(46-35(21)51-2)28-9-5-8-27(33(28)39)24-6-4-7-26-25(24)11-13-30(26)45-34-29(38(40,41)42)16-22(36(47-34)52-3)19-43-15-14-32(48)49/h4-10,12,16,23,30,43-44,50H,11,13-15,17-20H2,1-3H3,(H,45,47)(H,48,49)/t23?,30-,37?/m0/s1.

What are the key properties of 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid?

3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 740.22 g/mol, XLogP of 7.17, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 146297121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).