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

C35H39F6N5O6 — CID 87547084

IUPAC5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C35H39F6N5O6/c1-3-25-19-27(31-28(7-8-29(44-31)50-2)46(25)33(49)52-11-5-4-6-30(47)48)43-32-22(17-26(20-42-32)45-9-12-51-13-10-45)14-21-15-23(34(36,37)38)18-24(16-21)35(39,40)41/h7-8,15-18,20,25,27H,3-6,9-14,19H2,1-2H3,(H,42,43)(H,47,48)/t25-,27+/m1/s1
InChIKeyCGWAVDVPWZXODZ-VPUSJEBWSA-N
MW739.71 g/mol
LogP7.48
Rot. Bonds12

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

5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid (PubChem CID 87547084) has the molecular formula C35H39F6N5O6 and a molecular weight of 739.71 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid.

Molecular Properties

Compound Name5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid
PubChem CID87547084
Molecular FormulaC35H39F6N5O6
Molecular Weight739.71 g/mol
Exact Mass739.28
IUPAC Name5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCCCCC(=O)O
InChIInChI=1S/C35H39F6N5O6/c1-3-25-19-27(31-28(7-8-29(44-31)50-2)46(25)33(49)52-11-5-4-6-30(47)48)43-32-22(17-26(20-42-32)45-9-12-51-13-10-45)14-21-15-23(34(36,37)38)18-24(16-21)35(39,40)41/h7-8,15-18,20,25,27H,3-6,9-14,19H2,1-2H3,(H,42,43)(H,47,48)/t25-,27+/m1/s1
InChIKeyCGWAVDVPWZXODZ-VPUSJEBWSA-N
XLogP7.48
TPSA126.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.71
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid?
The IUPAC name of 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid (CID 87547084) is 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid.
What is the SMILES notation for 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid?
The canonical SMILES for 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCCCCC(=O)O.
What is the InChIKey of 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid?
The InChIKey is CGWAVDVPWZXODZ-VPUSJEBWSA-N. The full InChI is InChI=1S/C35H39F6N5O6/c1-3-25-19-27(31-28(7-8-29(44-31)50-2)46(25)33(49)52-11-5-4-6-30(47)48)43-32-22(17-26(20-42-32)45-9-12-51-13-10-45)14-21-15-23(34(36,37)38)18-24(16-21)35(39,40)41/h7-8,15-18,20,25,27H,3-6,9-14,19H2,1-2H3,(H,42,43)(H,47,48)/t25-,27+/m1/s1.
What are the key properties of 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid?
5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid has a molecular weight of 739.71 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypentanoic acid is sourced from PubChem (CID 87547084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).