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

C24H32FN7O4S — CID 51033571

IUPACmethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C24H32FN7O4S/c1-6-12-37(34,35)31-20-9-7-8-17(21(20)25)22-18(14-32(30-22)15(2)3)19-10-11-26-23(29-19)27-13-16(4)28-24(33)36-5/h7-11,14-16,31H,6,12-13H2,1-5H3,(H,28,33)(H,26,27,29)/t16-/m0/s1
InChIKeyRMHZWQZTKKHYCT-INIZCTEOSA-N
MW533.63 g/mol
LogP4.04
Rot. Bonds11

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

methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51033571) has the molecular formula C24H32FN7O4S and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51033571
Molecular FormulaC24H32FN7O4S
Molecular Weight533.63 g/mol
Exact Mass533.22
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C24H32FN7O4S/c1-6-12-37(34,35)31-20-9-7-8-17(21(20)25)22-18(14-32(30-22)15(2)3)19-10-11-26-23(29-19)27-13-16(4)28-24(33)36-5/h7-11,14-16,31H,6,12-13H2,1-5H3,(H,28,33)(H,26,27,29)/t16-/m0/s1
InChIKeyRMHZWQZTKKHYCT-INIZCTEOSA-N
XLogP4.04
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[3-[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-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51033571) is methyl N-[(2S)-1-[[4-[3-[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-[(2S)-1-[[4-[3-[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-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1cccc(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F.
What is the InChIKey of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is RMHZWQZTKKHYCT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32FN7O4S/c1-6-12-37(34,35)31-20-9-7-8-17(21(20)25)22-18(14-32(30-22)15(2)3)19-10-11-26-23(29-19)27-13-16(4)28-24(33)36-5/h7-11,14-16,31H,6,12-13H2,1-5H3,(H,28,33)(H,26,27,29)/t16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 533.63 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51033571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).