3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

C24H26F3N5O4 — CID 67559505

IUPAC3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1
InChIInChI=1S/C24H26F3N5O4/c1-35-20-7-5-16(13-29-20)18(11-22(33)34)19-12-21(32(31-19)14-24(25,26)27)36-10-8-17-6-4-15-3-2-9-28-23(15)30-17/h4-7,12-13,18H,2-3,8-11,14H2,1H3,(H,28,30)(H,33,34)
InChIKeyXZKBCSFSQAWSMQ-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.83
Rot. Bonds10

About 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid

3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (PubChem CID 67559505) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
PubChem CID67559505
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Name3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1
InChIInChI=1S/C24H26F3N5O4/c1-35-20-7-5-16(13-29-20)18(11-22(33)34)19-12-21(32(31-19)14-24(25,26)27)36-10-8-17-6-4-15-3-2-9-28-23(15)30-17/h4-7,12-13,18H,2-3,8-11,14H2,1H3,(H,28,30)(H,33,34)
InChIKeyXZKBCSFSQAWSMQ-UHFFFAOYSA-N
XLogP3.83
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid (CID 67559505) is 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is COc1ccc(C(CC(=O)O)c2cc(OCCc3ccc4c(n3)NCCC4)n(CC(F)(F)F)n2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
The InChIKey is XZKBCSFSQAWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c1-35-20-7-5-16(13-29-20)18(11-22(33)34)19-12-21(32(31-19)14-24(25,26)27)36-10-8-17-6-4-15-3-2-9-28-23(15)30-17/h4-7,12-13,18H,2-3,8-11,14H2,1H3,(H,28,30)(H,33,34).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid?
3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid has a molecular weight of 505.50 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 67559505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).