1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C39H43ClF3N5O5 — CID 146297250

About 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 146297250) has the molecular formula C39H43ClF3N5O5 and a molecular weight of 754.25 g/mol. Its IUPAC name is 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 146297250
• Molecular Formula: C39H43ClF3N5O5
• Molecular Weight: 754.25 g/mol
• Exact Mass: 753.29
• IUPAC Name: 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(C3=CC=CC4C3CC[C@@H]4Nc3nc(OC)c(CN4CC(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1
• InChI: InChI=1S/C39H43ClF3N5O5/c1-38(51)15-24(16-38)44-17-21-10-12-32(46-35(21)52-2)29-9-5-8-28(33(29)40)25-6-4-7-27-26(25)11-13-31(27)45-34-30(39(41,42)43)14-22(36(47-34)53-3)18-48-19-23(20-48)37(49)50/h4-10,12,14,23-24,26-27,31,44,51H,11,13,15-20H2,1-3H3,(H,45,47)(H,49,50)/t24?,26?,27?,31-,38?/m0/s1
• InChIKey: PROSUFORMVNDJB-HOAXBKIISA-N
• XLogP: 6.81
• TPSA: 129.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.25
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 146297250) is 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(C3=CC=CC4C3CC[C@@H]4Nc3nc(OC)c(CN4CC(C(=O)O)C4)cc3C(F)(F)F)c2Cl)ccc1CNC1CC(C)(O)C1.

What is the InChIKey of 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is PROSUFORMVNDJB-HOAXBKIISA-N. The full InChI is InChI=1S/C39H43ClF3N5O5/c1-38(51)15-24(16-38)44-17-21-10-12-32(46-35(21)52-2)29-9-5-8-28(33(29)40)25-6-4-7-27-26(25)11-13-31(27)45-34-30(39(41,42)43)14-22(36(47-34)53-3)18-48-19-23(20-48)37(49)50/h4-10,12,14,23-24,26-27,31,44,51H,11,13,15-20H2,1-3H3,(H,45,47)(H,49,50)/t24?,26?,27?,31-,38?/m0/s1.

What are the key properties of 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 754.25 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 146297250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).