N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde

C62H84ClF3N14O8 — CID 158961103

About N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde

N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde (PubChem CID 158961103) has the molecular formula C62H84ClF3N14O8 and a molecular weight of 1245.89 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158961103
• Molecular Formula: C62H84ClF3N14O8
• Molecular Weight: 1245.89 g/mol
• Exact Mass: 1244.62
• IUPAC Name: N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde
• SMILES: CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC[C@H](N)C3)c(C)cn2n1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CO.O=CC(F)(F)F
• InChI: InChI=1S/C27H35N7O2.C22H24ClN5O2.C10H20N2O2.C2HF3O.CH4O/c1-17-9-10-22(29-19(3)35)21(13-17)27(36)33-12-5-4-8-24(33)23-14-25-30-26(18(2)15-34(25)31-23)32-11-6-7-20(28)16-32;1-13-7-8-17(24-15(3)29)16(10-13)22(30)27-9-5-4-6-19(27)18-11-20-25-21(23)14(2)12-28(20)26-18;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;3-2(4,5)1-6;1-2/h9-10,13-15,20,24H,4-8,11-12,16,28H2,1-3H3,(H,29,35);7-8,10-12,19H,4-6,9H2,1-3H3,(H,24,29);8,11H,4-7H2,1-3H3,(H,12,13);1H;2H,1H3/t20-,24-;19-;8-;;/m000../s1
• InChIKey: JMQCGTSYRPDDDH-DCITUFPLSA-N
• XLogP: 9.54
• TPSA: 276.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.89
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde (CID 158961103) is N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde is CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC[C@H](N)C3)c(C)cn2n1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CO.O=CC(F)(F)F.

What is the InChIKey of N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde?

The InChIKey is JMQCGTSYRPDDDH-DCITUFPLSA-N. The full InChI is InChI=1S/C27H35N7O2.C22H24ClN5O2.C10H20N2O2.C2HF3O.CH4O/c1-17-9-10-22(29-19(3)35)21(13-17)27(36)33-12-5-4-8-24(33)23-14-25-30-26(18(2)15-34(25)31-23)32-11-6-7-20(28)16-32;1-13-7-8-17(24-15(3)29)16(10-13)22(30)27-9-5-4-6-19(27)18-11-20-25-21(23)14(2)12-28(20)26-18;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;3-2(4,5)1-6;1-2/h9-10,13-15,20,24H,4-8,11-12,16,28H2,1-3H3,(H,29,35);7-8,10-12,19H,4-6,9H2,1-3H3,(H,24,29);8,11H,4-7H2,1-3H3,(H,12,13);1H;2H,1H3/t20-,24-;19-;8-;;/m000../s1.

What are the key properties of N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde?

N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 1245.89 g/mol, XLogP of 9.54, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158961103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).