methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide

C35H38BF3N16O2 — CID 157305952

About methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide

methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide (PubChem CID 157305952) has the molecular formula C35H38BF3N16O2 and a molecular weight of 782.61 g/mol. Its IUPAC name is methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide.

Molecular Properties

• Compound Name: methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide
• PubChem CID: 157305952
• Molecular Formula: C35H38BF3N16O2
• Molecular Weight: 782.61 g/mol
• Exact Mass: 782.34
• IUPAC Name: methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide
• SMILES: CB(O)N[C@@]12CC1CN(c1nc(Nc3cc(C)[nH]n3)c3cccnc3n1)C2.Cc1cc(Nc2nc(N3CC4C[C@@]4(NC(=O)C(F)(F)F)C3)nc3ncccc23)n[nH]1
• InChI: InChI=1S/C18H17F3N8O.C17H21BN8O/c1-9-5-12(28-27-9)23-14-11-3-2-4-22-13(11)24-16(25-14)29-7-10-6-17(10,8-29)26-15(30)18(19,20)21;1-10-6-13(24-23-10)20-15-12-4-3-5-19-14(12)21-16(22-15)26-8-11-7-17(11,9-26)25-18(2)27/h2-5,10H,6-8H2,1H3,(H,26,30)(H2,22,23,24,25,27,28);3-6,11,25,27H,7-9H2,1-2H3,(H2,19,20,21,22,23,24)/t10?,17-;11?,17-/m11/s1
• InChIKey: BCLXJTRXQVZFQO-YTTCTOMPSA-N
• XLogP: 3.14
• TPSA: 226.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide?

The IUPAC name of methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide (CID 157305952) is methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide.

What is the SMILES notation for methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide?

The canonical SMILES for methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide is CB(O)N[C@@]12CC1CN(c1nc(Nc3cc(C)[nH]n3)c3cccnc3n1)C2.Cc1cc(Nc2nc(N3CC4C[C@@]4(NC(=O)C(F)(F)F)C3)nc3ncccc23)n[nH]1.

What is the InChIKey of methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide?

The InChIKey is BCLXJTRXQVZFQO-YTTCTOMPSA-N. The full InChI is InChI=1S/C18H17F3N8O.C17H21BN8O/c1-9-5-12(28-27-9)23-14-11-3-2-4-22-13(11)24-16(25-14)29-7-10-6-17(10,8-29)26-15(30)18(19,20)21;1-10-6-13(24-23-10)20-15-12-4-3-5-19-14(12)21-16(22-15)26-8-11-7-17(11,9-26)25-18(2)27/h2-5,10H,6-8H2,1H3,(H,26,30)(H2,22,23,24,25,27,28);3-6,11,25,27H,7-9H2,1-2H3,(H2,19,20,21,22,23,24)/t10?,17-;11?,17-/m11/s1.

What are the key properties of methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide?

methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide has a molecular weight of 782.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]boronamidic acid;2,2,2-trifluoro-N-[(1S)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[2,3-d]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-1-yl]acetamide is sourced from PubChem (CID 157305952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).