4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine

C65H66BrF3N10 — CID 165036517

About 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine

4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine (PubChem CID 165036517) has the molecular formula C65H66BrF3N10 and a molecular weight of 1124.21 g/mol. Its IUPAC name is 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine.

Molecular Properties

• Compound Name: 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine
• PubChem CID: 165036517
• Molecular Formula: C65H66BrF3N10
• Molecular Weight: 1124.21 g/mol
• Exact Mass: 1122.46
• IUPAC Name: 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine
• SMILES: CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.Cc1cc(-c2cc(C3CCN(C)CC3)[nH]c2-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C22H21FN4.C22H24FN3.C21H21BrFN3/c1-27-12-8-17(9-13-27)21-19(14-24)20(15-6-10-25-11-7-15)22(26-21)16-2-4-18(23)5-3-16;1-15-13-18(7-10-24-15)20-14-21(16-8-11-26(2)12-9-16)25-22(20)17-3-5-19(23)6-4-17;1-26-12-8-16(9-13-26)21-19(22)18(14-6-10-24-11-7-14)20(25-21)15-2-4-17(23)5-3-15/h2-7,10-11,17,26H,8-9,12-13H2,1H3;3-7,10,13-14,16,25H,8-9,11-12H2,1-2H3;2-7,10-11,16,25H,8-9,12-13H2,1H3
• InChIKey: NLLWBTDPBNTVHN-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 119.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.21
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine?

The IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine (CID 165036517) is 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine.

What is the SMILES notation for 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine?

The canonical SMILES for 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine is CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.Cc1cc(-c2cc(C3CCN(C)CC3)[nH]c2-c2ccc(F)cc2)ccn1.

What is the InChIKey of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine?

The InChIKey is NLLWBTDPBNTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4.C22H24FN3.C21H21BrFN3/c1-27-12-8-17(9-13-27)21-19(14-24)20(15-6-10-25-11-7-15)22(26-21)16-2-4-18(23)5-3-16;1-15-13-18(7-10-24-15)20-14-21(16-8-11-26(2)12-9-16)25-22(20)17-3-5-19(23)6-4-17;1-26-12-8-16(9-13-26)21-19(22)18(14-6-10-24-11-7-14)20(25-21)15-2-4-17(23)5-3-15/h2-7,10-11,17,26H,8-9,12-13H2,1H3;3-7,10,13-14,16,25H,8-9,11-12H2,1-2H3;2-7,10-11,16,25H,8-9,12-13H2,1H3.

What are the key properties of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine?

4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine has a molecular weight of 1124.21 g/mol, XLogP of 15.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-2-methylpyridine is sourced from PubChem (CID 165036517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).