3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid

C24H25FN2O5 — CID 67973660

IUPAC3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)O)cc4F)ncc3o2)CC1
InChIInChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-8-6-14(7-9-27)20-12-16-11-19(26-13-21(16)31-20)17-5-4-15(22(28)29)10-18(17)25/h4-5,10-14H,6-9H2,1-3H3,(H,28,29)
InChIKeyGVPPWFOLECVBEK-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.45
Rot. Bonds3

About 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid

3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid (PubChem CID 67973660) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid
PubChem CID67973660
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)O)cc4F)ncc3o2)CC1
InChIInChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-8-6-14(7-9-27)20-12-16-11-19(26-13-21(16)31-20)17-5-4-15(22(28)29)10-18(17)25/h4-5,10-14H,6-9H2,1-3H3,(H,28,29)
InChIKeyGVPPWFOLECVBEK-UHFFFAOYSA-N
XLogP5.45
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid (CID 67973660) is 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(=O)O)cc4F)ncc3o2)CC1.
What is the InChIKey of 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid?
The InChIKey is GVPPWFOLECVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-8-6-14(7-9-27)20-12-16-11-19(26-13-21(16)31-20)17-5-4-15(22(28)29)10-18(17)25/h4-5,10-14H,6-9H2,1-3H3,(H,28,29).
What are the key properties of 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid?
3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid has a molecular weight of 440.47 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]furo[2,3-c]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 67973660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).