(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid

C31H32F3N5O4 — CID 154176375

About (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid

(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 154176375) has the molecular formula C31H32F3N5O4 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
• PubChem CID: 154176375
• Molecular Formula: C31H32F3N5O4
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
• SMILES: CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(OC)ccc2N1C(=O)O
• InChI: InChI=1S/C31H32F3N5O4/c1-3-30(36)16-26(25-15-24(42-2)4-5-27(25)39(30)29(40)41)28-21(14-23(18-37-28)38-6-8-43-9-7-38)11-19-10-20(17-35)13-22(12-19)31(32,33)34/h4-5,10,12-15,18,26H,3,6-9,11,16,36H2,1-2H3,(H,40,41)/t26-,30+/m0/s1
• InChIKey: DFVXMHOTHQSUTI-FREGXXQWSA-N
• XLogP: 5.49
• TPSA: 124.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?

The IUPAC name of (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid (CID 154176375) is (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?

The canonical SMILES for (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid is CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)cc2Cc2cc(C#N)cc(C(F)(F)F)c2)c2cc(OC)ccc2N1C(=O)O.

What is the InChIKey of (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?

The InChIKey is DFVXMHOTHQSUTI-FREGXXQWSA-N. The full InChI is InChI=1S/C31H32F3N5O4/c1-3-30(36)16-26(25-15-24(42-2)4-5-27(25)39(30)29(40)41)28-21(14-23(18-37-28)38-6-8-43-9-7-38)11-19-10-20(17-35)13-22(12-19)31(32,33)34/h4-5,10,12-15,18,26H,3,6-9,11,16,36H2,1-2H3,(H,40,41)/t26-,30+/m0/s1.

What are the key properties of (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?

(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 595.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 154176375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).