1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

C34H36F6N6O5 — CID 58808419

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 58808419) has the molecular formula C34H36F6N6O5 and a molecular weight of 722.69 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• PubChem CID: 58808419
• Molecular Formula: C34H36F6N6O5
• Molecular Weight: 722.69 g/mol
• Exact Mass: 722.27
• IUPAC Name: 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
• SMILES: C=CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC
• InChI: InChI=1S/C34H36F6N6O5/c1-4-12-51-32(49)46-24(5-2)16-27(29-26(46)6-7-28(43-29)50-3)45(19-20-13-22(33(35,36)37)15-23(14-20)34(38,39)40)31-41-17-25(18-42-31)44-10-8-21(9-11-44)30(47)48/h4,6-7,13-15,17-18,21,24,27H,1,5,8-12,16,19H2,2-3H3,(H,47,48)/t24-,27+/m1/s1
• InChIKey: WLVGVVIWANOPCC-SQHAQQRYSA-N
• XLogP: 7.28
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.69
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid (CID 58808419) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is C=CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(C(=O)O)CC3)cn2)C[C@H]1CC.

What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

The InChIKey is WLVGVVIWANOPCC-SQHAQQRYSA-N. The full InChI is InChI=1S/C34H36F6N6O5/c1-4-12-51-32(49)46-24(5-2)16-27(29-26(46)6-7-28(43-29)50-3)45(19-20-13-22(33(35,36)37)15-23(14-20)34(38,39)40)31-41-17-25(18-42-31)44-10-8-21(9-11-44)30(47)48/h4,6-7,13-15,17-18,21,24,27H,1,5,8-12,16,19H2,2-3H3,(H,47,48)/t24-,27+/m1/s1.

What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid?

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 722.69 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58808419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).