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

C37H39ClF3N5O5 — CID 146297256

About (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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-methylazetidin-1-yl)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 146297256) has the molecular formula C37H39ClF3N5O5 and a molecular weight of 726.20 g/mol. Its IUPAC name is (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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-methylazetidin-1-yl)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: 146297256
• Molecular Formula: C37H39ClF3N5O5
• Molecular Weight: 726.20 g/mol
• Exact Mass: 725.26
• IUPAC Name: (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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)ccc1CN1CC(C)(O)C1
• InChI: InChI=1S/C37H39ClF3N5O5/c1-20(35(47)48)42-16-22-15-28(37(39,40)41)32(45-34(22)51-4)43-29-14-12-24-23(7-5-8-25(24)29)26-9-6-10-27(31(26)38)30-13-11-21(33(44-30)50-3)17-46-18-36(2,49)19-46/h5-11,13,15,20,29,42,49H,12,14,16-19H2,1-4H3,(H,43,45)(H,47,48)/t20-,29-/m0/s1
• InChIKey: DQJXTYKRANQFQA-WRONEBCDSA-N
• XLogP: 6.73
• TPSA: 129.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.20
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
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-methylazetidin-1-yl)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-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]propanoic acid (CID 146297256) is (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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-methylazetidin-1-yl)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-methylazetidin-1-yl)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)ccc1CN1CC(C)(O)C1.

What is the InChIKey of (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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 DQJXTYKRANQFQA-WRONEBCDSA-N. The full InChI is InChI=1S/C37H39ClF3N5O5/c1-20(35(47)48)42-16-22-15-28(37(39,40)41)32(45-34(22)51-4)43-29-14-12-24-23(7-5-8-25(24)29)26-9-6-10-27(31(26)38)30-13-11-21(33(44-30)50-3)17-46-18-36(2,49)19-46/h5-11,13,15,20,29,42,49H,12,14,16-19H2,1-4H3,(H,43,45)(H,47,48)/t20-,29-/m0/s1.

What are the key properties of (2S)-2-[[6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)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-methylazetidin-1-yl)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 726.20 g/mol, XLogP of 6.73, 12 rotatable bonds, 4 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-methylazetidin-1-yl)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 146297256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).