[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone

C75H89F4N21O4 — CID 159798550

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone (PubChem CID 159798550) has the molecular formula C75H89F4N21O4 and a molecular weight of 1424.67 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone
• PubChem CID: 159798550
• Molecular Formula: C75H89F4N21O4
• Molecular Weight: 1424.67 g/mol
• Exact Mass: 1423.73
• IUPAC Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c(C(F)(F)F)o1.Cc1cc(C)n2nc(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)c(C)cn4n3)nc2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](C)C1
• InChI: InChI=1S/C27H31FN6O.C24H28F3N5O2.C24H30N10O/c1-16-9-11-32(14-16)26-17(2)15-34-24(30-26)13-22(31-34)23-6-4-5-10-33(23)27(35)25-18(3)20-12-19(28)7-8-21(20)29-25;1-14-7-9-30(12-14)22-15(2)13-32-20(28-22)11-18(29-32)19-6-4-5-8-31(19)23(33)17-10-16(3)34-21(17)24(25,26)27;1-14-12-33-20(27-22(14)31-9-7-17(25)13-31)11-18(29-33)19-6-4-5-8-32(19)23(35)21-28-24-26-15(2)10-16(3)34(24)30-21/h7-8,12-13,15-16,23,29H,4-6,9-11,14H2,1-3H3;10-11,13-14,19H,4-9,12H2,1-3H3;10-12,17,19H,4-9,13,25H2,1-3H3/t16-,23-;14-,19-;17-,19-/m000/s1
• InChIKey: NJMFXDRAJWBBPG-DAUFIGMLSA-N
• XLogP: 12.35
• TPSA: 259.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.67
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone?

The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone (CID 159798550) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone.

What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone?

The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)c(C(F)(F)F)o1.Cc1cc(C)n2nc(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)c(C)cn4n3)nc2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3[nH]c4ccc(F)cc4c3C)cc2nc1N1CC[C@H](C)C1.

What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone?

The InChIKey is NJMFXDRAJWBBPG-DAUFIGMLSA-N. The full InChI is InChI=1S/C27H31FN6O.C24H28F3N5O2.C24H30N10O/c1-16-9-11-32(14-16)26-17(2)15-34-24(30-26)13-22(31-34)23-6-4-5-10-33(23)27(35)25-18(3)20-12-19(28)7-8-21(20)29-25;1-14-7-9-30(12-14)22-15(2)13-32-20(28-22)11-18(29-32)19-6-4-5-8-31(19)23(33)17-10-16(3)34-21(17)24(25,26)27;1-14-12-33-20(27-22(14)31-9-7-17(25)13-31)11-18(29-33)19-6-4-5-8-32(19)23(35)21-28-24-26-15(2)10-16(3)34(24)30-21/h7-8,12-13,15-16,23,29H,4-6,9-11,14H2,1-3H3;10-11,13-14,19H,4-9,12H2,1-3H3;10-12,17,19H,4-9,13,25H2,1-3H3/t16-,23-;14-,19-;17-,19-/m000/s1.

What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone?

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone has a molecular weight of 1424.67 g/mol, XLogP of 12.35, 9 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;(5-fluoro-3-methyl-1H-indol-2-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanone is sourced from PubChem (CID 159798550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).