1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide

C₈₆H₈₅ClF₂N₂₆O₇ — CID 158696870

About 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide

1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide (PubChem CID 158696870) has the molecular formula C₈₆H₈₅ClF₂N₂₆O₇ and a molecular weight of 1668.25 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide
• PubChem CID: 158696870
• Molecular Formula: C₈₆H₈₅ClF₂N₂₆O₇
• Molecular Weight: 1668.25 g/mol
• Exact Mass: 1666.68
• IUPAC Name: 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide
• SMILES: O=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cc2)n1.O=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(F)cc2)n1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncc(-c2ccc(F)cc2)cn1.O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1cnc(N2CCC(O)CC2)cn1
• InChI: InChI=1S/C22H21ClN6O2.C22H21FN6O2.C22H19FN6O.C20H24N8O2/c2*23-16-3-5-17(6-4-16)29-11-7-18(26-29)21(31)25-22(15-30)8-12-28(14-22)20-19-2-1-10-27(19)13-9-24-20;23-17-5-3-15(4-6-17)16-12-25-20(26-13-16)22(30)27-18-7-10-29(14-18)21-19-2-1-9-28(19)11-8-24-21;29-15-2-7-26(8-3-15)17-12-23-16(11-24-17)20(30)25-14-1-6-28(13-14)19-18-21-4-9-27(18)10-5-22-19/h2*1-7,9-11,13,30H,8,12,14-15H2,(H,25,31);1-6,8-9,11-13,18H,7,10,14H2,(H,27,30);4-5,9-12,14-15,29H,1-3,6-8,13H2,(H,25,30)/t;;18-;14-/m..00/s1
• InChIKey: IHBBJUQJVXGDOE-SQHFHMASSA-N
• XLogP: 8.00
• TPSA: 362.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.25
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide (CID 158696870) is 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide is O=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)cc2)n1.O=C(NC1(CO)CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(F)cc2)n1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ncc(-c2ccc(F)cc2)cn1.O=C(N[C@H]1CCN(c2nccn3ccnc23)C1)c1cnc(N2CCC(O)CC2)cn1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide?

The InChIKey is IHBBJUQJVXGDOE-SQHFHMASSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C22H21FN6O2.C22H19FN6O.C20H24N8O2/c2*23-16-3-5-17(6-4-16)29-11-7-18(26-29)21(31)25-22(15-30)8-12-28(14-22)20-19-2-1-10-27(19)13-9-24-20;23-17-5-3-15(4-6-17)16-12-25-20(26-13-16)22(30)27-18-7-10-29(14-18)21-19-2-1-9-28(19)11-8-24-21;29-15-2-7-26(8-3-15)17-12-23-16(11-24-17)20(30)25-14-1-6-28(13-14)19-18-21-4-9-27(18)10-5-22-19/h2*1-7,9-11,13,30H,8,12,14-15H2,(H,25,31);1-6,8-9,11-13,18H,7,10,14H2,(H,27,30);4-5,9-12,14-15,29H,1-3,6-8,13H2,(H,25,30)/t;;18-;14-/m..00/s1.

What are the key properties of 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide?

1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 1668.25 g/mol, XLogP of 8.00, 18 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-fluorophenyl)-N-[3-(hydroxymethyl)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;5-(4-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;5-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 158696870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158696870 — identifiers, structure, computed properties (public domain)

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