methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H31ClFN7O4S — CID 75601866

About methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 75601866) has the molecular formula C24H31ClFN7O4S and a molecular weight of 568.08 g/mol. Its IUPAC name is methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 75601866
• Molecular Formula: C24H31ClFN7O4S
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.18
• IUPAC Name: methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nn(C(C)C)cc2-c2ccnc(NCC(C)NC(=O)OC)n2)c1F
• InChI: InChI=1S/C24H31ClFN7O4S/c1-6-9-38(35,36)32-20-11-16(25)10-17(21(20)26)22-18(13-33(31-22)14(2)3)19-7-8-27-23(30-19)28-12-15(4)29-24(34)37-5/h7-8,10-11,13-15,32H,6,9,12H2,1-5H3,(H,29,34)(H,27,28,30)
• InChIKey: IFUNYGIIWVIYAY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 75601866) is methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1cc(Cl)cc(-c2nn(C(C)C)cc2-c2ccnc(NCC(C)NC(=O)OC)n2)c1F.

What is the InChIKey of methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is IFUNYGIIWVIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN7O4S/c1-6-9-38(35,36)32-20-11-16(25)10-17(21(20)26)22-18(13-33(31-22)14(2)3)19-7-8-27-23(30-19)28-12-15(4)29-24(34)37-5/h7-8,10-11,13-15,32H,6,9,12H2,1-5H3,(H,29,34)(H,27,28,30).

What are the key properties of methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 568.08 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[3-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 75601866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).