(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C29H30F6N4O5 — CID 91489010

About (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 91489010) has the molecular formula C29H30F6N4O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• PubChem CID: 91489010
• Molecular Formula: C29H30F6N4O5
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.21
• IUPAC Name: (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
• SMILES: CC[C@@H]1C[C@H](Nc2ncc(OCCOC)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)O
• InChI: InChI=1S/C29H30F6N4O5/c1-4-20-14-22(25-23(39(20)27(40)41)5-6-24(38-25)43-3)37-26-17(12-21(15-36-26)44-8-7-42-2)9-16-10-18(28(30,31)32)13-19(11-16)29(33,34)35/h5-6,10-13,15,20,22H,4,7-9,14H2,1-3H3,(H,36,37)(H,40,41)/t20-,22+/m1/s1
• InChIKey: PVUWDWGSYKOLDL-IRLDBZIGSA-N
• XLogP: 6.96
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The IUPAC name of (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 91489010) is (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The canonical SMILES for (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCOC)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)O.

What is the InChIKey of (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

The InChIKey is PVUWDWGSYKOLDL-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H30F6N4O5/c1-4-20-14-22(25-23(39(20)27(40)41)5-6-24(38-25)43-3)37-26-17(12-21(15-36-26)44-8-7-42-2)9-16-10-18(28(30,31)32)13-19(11-16)29(33,34)35/h5-6,10-13,15,20,22H,4,7-9,14H2,1-3H3,(H,36,37)(H,40,41)/t20-,22+/m1/s1.

What are the key properties of (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?

(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 628.57 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 91489010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).