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

C45H49BrF3N7 — CID 165065386

IUPAC4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane
SMILESC.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.[2H]CF
InChIInChI=1S/C22H21FN4.C21H21BrFN3.CH3F.CH4/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;1-26-12-8-16(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;1-2;/h2-7,10-11,17,26H,8-9,12-13H2,1H3;2-7,10-11,16,25H,8-9,12-13H2,1H3;1H3;1H4/i;;1D;
InChIKeyRWGLPNGBSUOZKP-XZVVQQHRSA-N
MW825.84 g/mol
LogP11.24
Rot. Bonds6

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

4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane (PubChem CID 165065386) has the molecular formula C45H49BrF3N7 and a molecular weight of 825.84 g/mol. Its IUPAC name is 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane.

Molecular Properties

Compound Name4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane
PubChem CID165065386
Molecular FormulaC45H49BrF3N7
Molecular Weight825.84 g/mol
Exact Mass824.32
IUPAC Name4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane
SMILESC.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.[2H]CF
InChIInChI=1S/C22H21FN4.C21H21BrFN3.CH3F.CH4/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;1-26-12-8-16(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;1-2;/h2-7,10-11,17,26H,8-9,12-13H2,1H3;2-7,10-11,16,25H,8-9,12-13H2,1H3;1H3;1H4/i;;1D;
InChIKeyRWGLPNGBSUOZKP-XZVVQQHRSA-N
XLogP11.24
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.84
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane with MolForge

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Related Compounds

4-[2-(3-Bromo-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399562
4-[4-Bromo-2-(4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399242
5,10,15-Tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin
CID 90896243
3-bromo-4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;dihydrochloride
CID 177653201
4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;dihydrochloride
CID 177656952
2,3,7,8,17,18,22,24-Octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 91603843
5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile
CID 9950771
(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-(diethylamino)-3-pyridinyl]prop-2-enenitrile;(Z)-2-(5-bromo-1H-indol-3-yl)-3-[4-[4-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enenitrile
CID 90204512
5,10,15,20-Tetrakis[2,3,5,6-tetrafluoro-4-(1-methylpyridin-1-ium-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 90976602
5-(4-Bromophenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91301198
4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile
CID 155235135
3-bromo-4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine
CID 155235229

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;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane?
The IUPAC name of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane (CID 165065386) is 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane.
What is the SMILES notation for 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane?
The canonical SMILES for 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane is C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2Br)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2C#N)CC1.[2H]CF.
What is the InChIKey of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane?
The InChIKey is RWGLPNGBSUOZKP-XZVVQQHRSA-N. The full InChI is InChI=1S/C22H21FN4.C21H21BrFN3.CH3F.CH4/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;1-26-12-8-16(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;1-2;/h2-7,10-11,17,26H,8-9,12-13H2,1H3;2-7,10-11,16,25H,8-9,12-13H2,1H3;1H3;1H4/i;;1D;.
What are the key properties of 4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane?
4-[4-bromo-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane has a molecular weight of 825.84 g/mol, XLogP of 11.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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;deuterio(fluoro)methane;5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbonitrile;methane is sourced from PubChem (CID 165065386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).