3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid

C30H33F6N5O6S — CID 86610649

IUPAC3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCCS(=O)(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H33F6N5O6S/c1-4-21-15-23(26-24(8-9-25(40-26)46-3)41(21)28(42)47-5-2)39-27-37-16-18(7-6-10-48(43,44)45)22(38-27)13-17-11-19(29(31,32)33)14-20(12-17)30(34,35)36/h8-9,11-12,14,16,21,23H,4-7,10,13,15H2,1-3H3,(H,37,38,39)(H,43,44,45)/t21-,23+/m1/s1
InChIKeyGWTUPDZDKMWOMA-GGAORHGYSA-N
MW705.68 g/mol
LogP6.63
Rot. Bonds11

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

3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid (PubChem CID 86610649) has the molecular formula C30H33F6N5O6S and a molecular weight of 705.68 g/mol. Its IUPAC name is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid
PubChem CID86610649
Molecular FormulaC30H33F6N5O6S
Molecular Weight705.68 g/mol
Exact Mass705.21
IUPAC Name3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCCS(=O)(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H33F6N5O6S/c1-4-21-15-23(26-24(8-9-25(40-26)46-3)41(21)28(42)47-5-2)39-27-37-16-18(7-6-10-48(43,44)45)22(38-27)13-17-11-19(29(31,32)33)14-20(12-17)30(34,35)36/h8-9,11-12,14,16,21,23H,4-7,10,13,15H2,1-3H3,(H,37,38,39)(H,43,44,45)/t21-,23+/m1/s1
InChIKeyGWTUPDZDKMWOMA-GGAORHGYSA-N
XLogP6.63
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid (CID 86610649) is 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CCCS(=O)(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid?
The InChIKey is GWTUPDZDKMWOMA-GGAORHGYSA-N. The full InChI is InChI=1S/C30H33F6N5O6S/c1-4-21-15-23(26-24(8-9-25(40-26)46-3)41(21)28(42)47-5-2)39-27-37-16-18(7-6-10-48(43,44)45)22(38-27)13-17-11-19(29(31,32)33)14-20(12-17)30(34,35)36/h8-9,11-12,14,16,21,23H,4-7,10,13,15H2,1-3H3,(H,37,38,39)(H,43,44,45)/t21-,23+/m1/s1.
What are the key properties of 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid?
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid has a molecular weight of 705.68 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propane-1-sulfonic acid is sourced from PubChem (CID 86610649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).