1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

C64H57ClF3N17O4 — CID 160839227

About 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide

1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 160839227) has the molecular formula C64H57ClF3N17O4 and a molecular weight of 1220.72 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
• PubChem CID: 160839227
• Molecular Formula: C64H57ClF3N17O4
• Molecular Weight: 1220.72 g/mol
• Exact Mass: 1219.44
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4coc(-c5ccc(F)cc5)n4)C3)c12.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)c(F)c2)n1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2cccc(F)c2)n1
• InChI: InChI=1S/C22H20FN5O2.C21H18ClFN6O.C21H19FN6O/c1-14-6-9-27-11-8-24-20(19(14)27)28-10-7-17(12-28)25-21(29)18-13-30-22(26-18)15-2-4-16(23)5-3-15;22-16-4-3-15(12-17(16)23)29-10-6-18(26-29)21(30)25-14-5-9-28(13-14)20-19-2-1-8-27(19)11-7-24-20;22-15-3-1-4-17(13-15)28-11-7-18(25-28)21(29)24-16-6-10-27(14-16)20-19-5-2-9-26(19)12-8-23-20/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29);1-4,6-8,10-12,14H,5,9,13H2,(H,25,30);1-5,7-9,11-13,16H,6,10,14H2,(H,24,29)/t17-;14-;16-/m000/s1
• InChIKey: SHUQZHMQYLQXAN-LOLBKGFFSA-N
• XLogP: 9.43
• TPSA: 210.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.72
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide (CID 160839227) is 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4coc(-c5ccc(F)cc5)n4)C3)c12.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2ccc(Cl)c(F)c2)n1.O=C(N[C@H]1CCN(c2nccn3cccc23)C1)c1ccn(-c2cccc(F)c2)n1.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?

The InChIKey is SHUQZHMQYLQXAN-LOLBKGFFSA-N. The full InChI is InChI=1S/C22H20FN5O2.C21H18ClFN6O.C21H19FN6O/c1-14-6-9-27-11-8-24-20(19(14)27)28-10-7-17(12-28)25-21(29)18-13-30-22(26-18)15-2-4-16(23)5-3-15;22-16-4-3-15(12-17(16)23)29-10-6-18(26-29)21(30)25-14-5-9-28(13-14)20-19-2-1-8-27(19)11-7-24-20;22-15-3-1-4-17(13-15)28-11-7-18(25-28)21(29)24-16-6-10-27(14-16)20-19-5-2-9-26(19)12-8-23-20/h2-6,8-9,11,13,17H,7,10,12H2,1H3,(H,25,29);1-4,6-8,10-12,14H,5,9,13H2,(H,25,30);1-5,7-9,11-13,16H,6,10,14H2,(H,24,29)/t17-;14-;16-/m000/s1.

What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide?

1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 1220.72 g/mol, XLogP of 9.43, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide;2-(4-fluorophenyl)-N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-1,3-oxazole-4-carboxamide;1-(3-fluorophenyl)-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 160839227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).