3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid

C24H27FN4O2 — CID 10112992

IUPAC3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CC(Cn1ccc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O2/c25-20-6-1-4-18(14-20)19(15-23(30)31)16-29-13-11-22(28-29)8-2-7-21-10-9-17-5-3-12-26-24(17)27-21/h1,4,6,9-11,13-14,19H,2-3,5,7-8,12,15-16H2,(H,26,27)(H,30,31)
InChIKeyDOFCLWQDGQPBOT-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.21
Rot. Bonds9

About 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid

3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid (PubChem CID 10112992) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
PubChem CID10112992
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CC(Cn1ccc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1
InChIInChI=1S/C24H27FN4O2/c25-20-6-1-4-18(14-20)19(15-23(30)31)16-29-13-11-22(28-29)8-2-7-21-10-9-17-5-3-12-26-24(17)27-21/h1,4,6,9-11,13-14,19H,2-3,5,7-8,12,15-16H2,(H,26,27)(H,30,31)
InChIKeyDOFCLWQDGQPBOT-UHFFFAOYSA-N
XLogP4.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid (CID 10112992) is 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid is O=C(O)CC(Cn1ccc(CCCc2ccc3c(n2)NCCC3)n1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid?
The InChIKey is DOFCLWQDGQPBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-20-6-1-4-18(14-20)19(15-23(30)31)16-29-13-11-22(28-29)8-2-7-21-10-9-17-5-3-12-26-24(17)27-21/h1,4,6,9-11,13-14,19H,2-3,5,7-8,12,15-16H2,(H,26,27)(H,30,31).
What are the key properties of 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid?
3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid has a molecular weight of 422.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 10112992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).