ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C29H30F6N6O4 — CID 86610691

IUPACethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(N)=NO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C29H30F6N6O4/c1-4-20-13-21(24-22(6-7-23(39-24)44-3)41(20)27(42)45-5-2)38-26-16(11-17(14-37-26)25(36)40-43)8-15-9-18(28(30,31)32)12-19(10-15)29(33,34)35/h6-7,9-12,14,20-21,43H,4-5,8,13H2,1-3H3,(H2,36,40)(H,37,38)/t20-,21+/m1/s1
InChIKeyALOPJOPOMQYWNP-RTWAWAEBSA-N
MW640.59 g/mol
LogP6.51
Rot. Bonds8

About ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 86610691) has the molecular formula C29H30F6N6O4 and a molecular weight of 640.59 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID86610691
Molecular FormulaC29H30F6N6O4
Molecular Weight640.59 g/mol
Exact Mass640.22
IUPAC Nameethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(N)=NO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
InChIInChI=1S/C29H30F6N6O4/c1-4-20-13-21(24-22(6-7-23(39-24)44-3)41(20)27(42)45-5-2)38-26-16(11-17(14-37-26)25(36)40-43)8-15-9-18(28(30,31)32)12-19(10-15)29(33,34)35/h6-7,9-12,14,20-21,43H,4-5,8,13H2,1-3H3,(H2,36,40)(H,37,38)/t20-,21+/m1/s1
InChIKeyALOPJOPOMQYWNP-RTWAWAEBSA-N
XLogP6.51
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 86610691) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(C(N)=NO)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ALOPJOPOMQYWNP-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H30F6N6O4/c1-4-20-13-21(24-22(6-7-23(39-24)44-3)41(20)27(42)45-5-2)38-26-16(11-17(14-37-26)25(36)40-43)8-15-9-18(28(30,31)32)12-19(10-15)29(33,34)35/h6-7,9-12,14,20-21,43H,4-5,8,13H2,1-3H3,(H2,36,40)(H,37,38)/t20-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 640.59 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).