tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile

C95H97BrF5N15O4 — CID 165031023

IUPACtert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.N#Cc1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.[2H]CF
InChIInChI=1S/C26H27FN4O2.C25H27BrFN3O2.C22H21FN4.C21H19FN4.CH3F/c1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-15-22(19-8-11-29-21(14-19)16-28)24(30-23)18-4-6-20(27)7-5-18;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;1-27-10-7-15(8-11-27)21-13-20(17-6-9-25-19(12-17)14-24)22(26-21)16-2-4-18(23)5-3-16;22-17-3-1-15(2-4-17)21-19(16-7-10-25-18(11-16)13-23)12-20(26-21)14-5-8-24-9-6-14;1-2/h4-8,11,14-15,17,30H,9-10,12-13H2,1-3H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-6,9,12-13,15,26H,7-8,10-11H2,1H3;1-4,7,10-12,14,24,26H,5-6,8-9H2;1H3/i;;;;1D
InChIKeyMQSWYKFBGZTDQU-KBJZJHATSA-N
MW1688.82 g/mol
LogP22.00
Rot. Bonds12

About tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile

tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile (PubChem CID 165031023) has the molecular formula C95H97BrF5N15O4 and a molecular weight of 1688.82 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile
PubChem CID165031023
Molecular FormulaC95H97BrF5N15O4
Molecular Weight1688.82 g/mol
Exact Mass1686.70
IUPAC Nametert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.N#Cc1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.[2H]CF
InChIInChI=1S/C26H27FN4O2.C25H27BrFN3O2.C22H21FN4.C21H19FN4.CH3F/c1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-15-22(19-8-11-29-21(14-19)16-28)24(30-23)18-4-6-20(27)7-5-18;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;1-27-10-7-15(8-11-27)21-13-20(17-6-9-25-19(12-17)14-24)22(26-21)16-2-4-18(23)5-3-16;22-17-3-1-15(2-4-17)21-19(16-7-10-25-18(11-16)13-23)12-20(26-21)14-5-8-24-9-6-14;1-2/h4-8,11,14-15,17,30H,9-10,12-13H2,1-3H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-6,9,12-13,15,26H,7-8,10-11H2,1H3;1-4,7,10-12,14,24,26H,5-6,8-9H2;1H3/i;;;;1D
InChIKeyMQSWYKFBGZTDQU-KBJZJHATSA-N
XLogP22.00
TPSA260.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.82
LogP ≤ 522.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-Bromo-3-methylpyridine;tert-butyl 1-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl 1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;1,3-difluoro-5-isocyanobenzene;3-fluoro-5-[1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile;1-[2-(3-methyl-2-pyridinyl)ethynyl]-3-azabicyclo[3.1.0]hexane
CID 158241193
tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate;bis(tert-butyl 4-[3-(2,3-dihydroindol-1-yl)-2-pyridinyl]piperidine-1-carboxylate);2,3-dihydro-1H-indole;1-(2-piperidin-4-yl-3-pyridinyl)-2,3-dihydroindole;hydrochloride
CID 158907938
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyridin-4-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;1-hydroperoxyperoxybut-2-yne;bis(2-[5-(2-methyl-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane)
CID 159007924
tert-butyl 4-[4-(3-carbamoyl-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carboxamide;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carboxamide;methanol
CID 165008538
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(3-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-3-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-3-carbonitrile
CID 165036503
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile?
The IUPAC name of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile (CID 165031023) is tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(Br)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccnc(C#N)c3)c(-c3ccc(F)cc3)[nH]2)CC1.N#Cc1cc(-c2cc(C3CCNCC3)[nH]c2-c2ccc(F)cc2)ccn1.[2H]CF.
What is the InChIKey of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile?
The InChIKey is MQSWYKFBGZTDQU-KBJZJHATSA-N. The full InChI is InChI=1S/C26H27FN4O2.C25H27BrFN3O2.C22H21FN4.C21H19FN4.CH3F/c1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-15-22(19-8-11-29-21(14-19)16-28)24(30-23)18-4-6-20(27)7-5-18;1-25(2,3)32-24(31)30-12-9-16(10-13-30)21-15-20(18-8-11-28-22(26)14-18)23(29-21)17-4-6-19(27)7-5-17;1-27-10-7-15(8-11-27)21-13-20(17-6-9-25-19(12-17)14-24)22(26-21)16-2-4-18(23)5-3-16;22-17-3-1-15(2-4-17)21-19(16-7-10-25-18(11-16)13-23)12-20(26-21)14-5-8-24-9-6-14;1-2/h4-8,11,14-15,17,30H,9-10,12-13H2,1-3H3;4-8,11,14-16,29H,9-10,12-13H2,1-3H3;2-6,9,12-13,15,26H,7-8,10-11H2,1H3;1-4,7,10-12,14,24,26H,5-6,8-9H2;1H3/i;;;;1D.
What are the key properties of tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile?
tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile has a molecular weight of 1688.82 g/mol, XLogP of 22.00, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-cyano-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate;deuterio(fluoro)methane;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine-2-carbonitrile;4-[2-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 165031023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).