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

C96H104F4N16O8 — CID 165008538

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CO.NC(=O)c1cnccc1-c1cc(C2CCNCC2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O3.C26H27FN4O2.C22H23FN4O.C21H21FN4O.CH4O/c1-26(2,3)34-25(33)31-12-9-16(10-13-31)22-14-20(19-8-11-29-15-21(19)24(28)32)23(30-22)17-4-6-18(27)7-5-17;1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-14-22(21-8-11-29-16-19(21)15-28)24(30-23)18-4-6-20(27)7-5-18;1-27-10-7-14(8-11-27)20-12-18(17-6-9-25-13-19(17)22(24)28)21(26-20)15-2-4-16(23)5-3-15;22-15-3-1-14(2-4-15)20-17(16-7-10-25-12-18(16)21(23)27)11-19(26-20)13-5-8-24-9-6-13;1-2/h4-8,11,14-16,30H,9-10,12-13H2,1-3H3,(H2,28,32);4-8,11,14,16-17,30H,9-10,12-13H2,1-3H3;2-6,9,12-14,26H,7-8,10-11H2,1H3,(H2,24,28);1-4,7,10-13,24,26H,5-6,8-9H2,(H2,23,27);2H,1H3
InChIKeyJIMBMWGXMBUKPH-UHFFFAOYSA-N
MW1685.98 g/mol
LogP17.81
Rot. Bonds15

About 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

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 (PubChem CID 165008538) has the molecular formula C96H104F4N16O8 and a molecular weight of 1685.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165008538
Molecular FormulaC96H104F4N16O8
Molecular Weight1685.98 g/mol
Exact Mass1684.82
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CO.NC(=O)c1cnccc1-c1cc(C2CCNCC2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O3.C26H27FN4O2.C22H23FN4O.C21H21FN4O.CH4O/c1-26(2,3)34-25(33)31-12-9-16(10-13-31)22-14-20(19-8-11-29-15-21(19)24(28)32)23(30-22)17-4-6-18(27)7-5-17;1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-14-22(21-8-11-29-16-19(21)15-28)24(30-23)18-4-6-20(27)7-5-18;1-27-10-7-14(8-11-27)20-12-18(17-6-9-25-13-19(17)22(24)28)21(26-20)15-2-4-16(23)5-3-15;22-15-3-1-14(2-4-15)20-17(16-7-10-25-12-18(16)21(23)27)11-19(26-20)13-5-8-24-9-6-13;1-2/h4-8,11,14-16,30H,9-10,12-13H2,1-3H3,(H2,28,32);4-8,11,14,16-17,30H,9-10,12-13H2,1-3H3;2-6,9,12-14,26H,7-8,10-11H2,1H3,(H2,24,28);1-4,7,10-13,24,26H,5-6,8-9H2,(H2,23,27);2H,1H3
InChIKeyJIMBMWGXMBUKPH-UHFFFAOYSA-N
XLogP17.81
TPSA362.36 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.98
LogP ≤ 517.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C#N)c(-c3ccc(F)cc3)[nH]2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CN1CCC(c2cc(-c3ccncc3C(N)=O)c(-c3ccc(F)cc3)[nH]2)CC1.CO.NC(=O)c1cnccc1-c1cc(C2CCNCC2)[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JIMBMWGXMBUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3.C26H27FN4O2.C22H23FN4O.C21H21FN4O.CH4O/c1-26(2,3)34-25(33)31-12-9-16(10-13-31)22-14-20(19-8-11-29-15-21(19)24(28)32)23(30-22)17-4-6-18(27)7-5-17;1-26(2,3)33-25(32)31-12-9-17(10-13-31)23-14-22(21-8-11-29-16-19(21)15-28)24(30-23)18-4-6-20(27)7-5-18;1-27-10-7-14(8-11-27)20-12-18(17-6-9-25-13-19(17)22(24)28)21(26-20)15-2-4-16(23)5-3-15;22-15-3-1-14(2-4-15)20-17(16-7-10-25-12-18(16)21(23)27)11-19(26-20)13-5-8-24-9-6-13;1-2/h4-8,11,14-16,30H,9-10,12-13H2,1-3H3,(H2,28,32);4-8,11,14,16-17,30H,9-10,12-13H2,1-3H3;2-6,9,12-14,26H,7-8,10-11H2,1H3,(H2,24,28);1-4,7,10-13,24,26H,5-6,8-9H2,(H2,23,27);2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1685.98 g/mol, XLogP of 17.81, 15 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165008538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).