5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid

C24H24FN3O4 — CID 134347836

IUPAC5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C=C(c2cn(-c3ccc(F)cc3C(=O)O)c3cnccc23)CCC1
InChIInChI=1S/C24H24FN3O4/c1-24(2,3)32-23(31)27-10-4-5-15(13-27)19-14-28(21-12-26-9-8-17(19)21)20-7-6-16(25)11-18(20)22(29)30/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)
InChIKeyQFMDGSDNLWCPTA-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.23
Rot. Bonds3

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

5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid (PubChem CID 134347836) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid
PubChem CID134347836
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1C=C(c2cn(-c3ccc(F)cc3C(=O)O)c3cnccc23)CCC1
InChIInChI=1S/C24H24FN3O4/c1-24(2,3)32-23(31)27-10-4-5-15(13-27)19-14-28(21-12-26-9-8-17(19)21)20-7-6-16(25)11-18(20)22(29)30/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30)
InChIKeyQFMDGSDNLWCPTA-UHFFFAOYSA-N
XLogP5.23
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid (CID 134347836) is 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1C=C(c2cn(-c3ccc(F)cc3C(=O)O)c3cnccc23)CCC1.
What is the InChIKey of 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid?
The InChIKey is QFMDGSDNLWCPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-24(2,3)32-23(31)27-10-4-5-15(13-27)19-14-28(21-12-26-9-8-17(19)21)20-7-6-16(25)11-18(20)22(29)30/h6-9,11-14H,4-5,10H2,1-3H3,(H,29,30).
What are the key properties of 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid?
5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid has a molecular weight of 437.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]pyrrolo[2,3-c]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 134347836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).