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

C39H43ClF3N5O5 — CID 146297116

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

(2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 146297116) has the molecular formula C39H43ClF3N5O5 and a molecular weight of 754.25 g/mol. Its IUPAC name is (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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: (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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: 146297116
• Molecular Formula: C39H43ClF3N5O5
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.29
• IUPAC Name: (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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(CN[C@@H](C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1
• InChI: InChI=1S/C39H43ClF3N5O5/c1-21(37(49)50)45-20-24-15-30(39(41,42)43)34(48-36(24)53-4)46-31-14-12-26-25(7-5-8-27(26)31)28-9-6-10-29(33(28)40)32-13-11-23(35(47-32)52-3)19-44-18-22-16-38(2,51)17-22/h5-11,13,15,21-22,31,44-45,51H,12,14,16-20H2,1-4H3,(H,46,48)(H,49,50)/t21-,22?,31-,38?/m0/s1
• InChIKey: CDYAVCGSRRASIQ-BWLSVELVSA-N
• XLogP: 7.41
• TPSA: 137.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid (CID 146297116) is (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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(CN[C@@H](C)C(=O)O)cc3C(F)(F)F)c2Cl)ccc1CNCC1CC(C)(O)C1.

What is the InChIKey of (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 CDYAVCGSRRASIQ-BWLSVELVSA-N. The full InChI is InChI=1S/C39H43ClF3N5O5/c1-21(37(49)50)45-20-24-15-30(39(41,42)43)34(48-36(24)53-4)46-31-14-12-26-25(7-5-8-27(26)31)28-9-6-10-29(33(28)40)32-13-11-23(35(47-32)52-3)19-44-18-22-16-38(2,51)17-22/h5-11,13,15,21-22,31,44-45,51H,12,14,16-20H2,1-4H3,(H,46,48)(H,49,50)/t21-,22?,31-,38?/m0/s1.

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

(2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 754.25 g/mol, XLogP of 7.41, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]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 146297116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).