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]cyclopropanesulfonamide;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

C37H39F3N16O3S — CID 159680549

About 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]cyclopropanesulfonamide;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

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]cyclopropanesulfonamide;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 159680549) has the molecular formula C37H39F3N16O3S and a molecular weight of 844.89 g/mol. Its IUPAC name is 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]cyclopropanesulfonamide;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: 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]cyclopropanesulfonamide;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: 159680549
• Molecular Formula: C37H39F3N16O3S
• Molecular Weight: 844.89 g/mol
• Exact Mass: 844.31
• IUPAC Name: 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]cyclopropanesulfonamide;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: Cc1cc(Nc2nc(N3CC4C[C@@]4(NC(=O)C(F)(F)F)C3)nc3ncccc23)n[nH]1.Cc1cc(Nc2nc(N3CC4C[C@@]4(NS(=O)(=O)C4CC4)C3)nc3ncccc23)n[nH]1
• InChI: InChI=1S/C19H22N8O2S.C18H17F3N8O/c1-11-7-15(25-24-11)21-17-14-3-2-6-20-16(14)22-18(23-17)27-9-12-8-19(12,10-27)26-30(28,29)13-4-5-13;1-9-5-12(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/h2-3,6-7,12-13,26H,4-5,8-10H2,1H3,(H2,20,21,22,23,24,25);2-5,10H,6-8H2,1H3,(H,26,30)(H2,22,23,24,25,27,28)/t12?,19-;10?,17-/m11/s1
• InChIKey: MVDRQUQLFWRSBH-AKAWHRRZSA-N
• XLogP: 3.52
• TPSA: 240.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.89
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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]cyclopropanesulfonamide;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 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]cyclopropanesulfonamide;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 159680549) is 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]cyclopropanesulfonamide;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 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]cyclopropanesulfonamide;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 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]cyclopropanesulfonamide;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 Cc1cc(Nc2nc(N3CC4C[C@@]4(NC(=O)C(F)(F)F)C3)nc3ncccc23)n[nH]1.Cc1cc(Nc2nc(N3CC4C[C@@]4(NS(=O)(=O)C4CC4)C3)nc3ncccc23)n[nH]1.

What is the InChIKey of 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]cyclopropanesulfonamide;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 MVDRQUQLFWRSBH-AKAWHRRZSA-N. The full InChI is InChI=1S/C19H22N8O2S.C18H17F3N8O/c1-11-7-15(25-24-11)21-17-14-3-2-6-20-16(14)22-18(23-17)27-9-12-8-19(12,10-27)26-30(28,29)13-4-5-13;1-9-5-12(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/h2-3,6-7,12-13,26H,4-5,8-10H2,1H3,(H2,20,21,22,23,24,25);2-5,10H,6-8H2,1H3,(H,26,30)(H2,22,23,24,25,27,28)/t12?,19-;10?,17-/m11/s1.

What are the key properties of 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]cyclopropanesulfonamide;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?

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]cyclopropanesulfonamide;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 844.89 g/mol, XLogP of 3.52, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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]cyclopropanesulfonamide;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 159680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).