(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid

C42H50F6N8O3 — CID 161385525

IUPAC(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C(F)(F)F)nc1.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C22H27F3N4O2.C20H23F3N4O/c23-22(24,25)21-27-13-17(14-28-21)16(12-19(30)31)6-3-1-2-4-8-18-10-9-15-7-5-11-26-20(15)29-18;21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h9-10,13-14,16H,1-8,11-12H2,(H,26,29)(H,30,31);7-10,12-13,17,28H,1-6,11H2,(H,24,27)/b;10-7+
InChIKeyVSHDOVLFBYPSLJ-FXRCEOBJSA-N
MW828.90 g/mol
LogP9.04
Rot. Bonds17

About (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid

(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid (PubChem CID 161385525) has the molecular formula C42H50F6N8O3 and a molecular weight of 828.90 g/mol. Its IUPAC name is (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid.

Molecular Properties

Compound Name(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
PubChem CID161385525
Molecular FormulaC42H50F6N8O3
Molecular Weight828.90 g/mol
Exact Mass828.39
IUPAC Name(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid
SMILESO=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C(F)(F)F)nc1.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C22H27F3N4O2.C20H23F3N4O/c23-22(24,25)21-27-13-17(14-28-21)16(12-19(30)31)6-3-1-2-4-8-18-10-9-15-7-5-11-26-20(15)29-18;21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h9-10,13-14,16H,1-8,11-12H2,(H,26,29)(H,30,31);7-10,12-13,17,28H,1-6,11H2,(H,24,27)/b;10-7+
InChIKeyVSHDOVLFBYPSLJ-FXRCEOBJSA-N
XLogP9.04
TPSA158.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 59.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid?
The IUPAC name of (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid (CID 161385525) is (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid.
What is the SMILES notation for (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid?
The canonical SMILES for (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid is O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cnc(C(F)(F)F)nc1.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid?
The InChIKey is VSHDOVLFBYPSLJ-FXRCEOBJSA-N. The full InChI is InChI=1S/C22H27F3N4O2.C20H23F3N4O/c23-22(24,25)21-27-13-17(14-28-21)16(12-19(30)31)6-3-1-2-4-8-18-10-9-15-7-5-11-26-20(15)29-18;21-20(22,23)19-25-12-14(13-26-19)7-10-17(28)6-2-1-5-16-9-8-15-4-3-11-24-18(15)27-16/h9-10,13-14,16H,1-8,11-12H2,(H,26,29)(H,30,31);7-10,12-13,17,28H,1-6,11H2,(H,24,27)/b;10-7+.
What are the key properties of (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid?
(E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid has a molecular weight of 828.90 g/mol, XLogP of 9.04, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol;9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]nonanoic acid is sourced from PubChem (CID 161385525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).