4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid

C29H26FN3O2 — CID 23112077

IUPAC4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C29H26FN3O2/c30-25-7-5-23(6-8-25)28-27(22-9-14-31-15-10-22)26(19-32-28)21-12-17-33(18-13-21)16-11-20-1-3-24(4-2-20)29(34)35/h1-10,12,14-15,19,32H,11,13,16-18H2,(H,34,35)
InChIKeyBCTQEBWIUBGQLP-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.91
Rot. Bonds7

About 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid

4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid (PubChem CID 23112077) has the molecular formula C29H26FN3O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid
PubChem CID23112077
Molecular FormulaC29H26FN3O2
Molecular Weight467.54 g/mol
Exact Mass467.20
IUPAC Name4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
InChIInChI=1S/C29H26FN3O2/c30-25-7-5-23(6-8-25)28-27(22-9-14-31-15-10-22)26(19-32-28)21-12-17-33(18-13-21)16-11-20-1-3-24(4-2-20)29(34)35/h1-10,12,14-15,19,32H,11,13,16-18H2,(H,34,35)
InChIKeyBCTQEBWIUBGQLP-UHFFFAOYSA-N
XLogP5.91
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid (CID 23112077) is 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid?
The InChIKey is BCTQEBWIUBGQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O2/c30-25-7-5-23(6-8-25)28-27(22-9-14-31-15-10-22)26(19-32-28)21-12-17-33(18-13-21)16-11-20-1-3-24(4-2-20)29(34)35/h1-10,12,14-15,19,32H,11,13,16-18H2,(H,34,35).
What are the key properties of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid?
4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid has a molecular weight of 467.54 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 23112077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).