methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H31F2N7O4S — CID 51033681

IUPACmethyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C24H31F2N7O4S/c1-6-11-38(35,36)32-19-8-7-17(25)20(21(19)26)22-16(13-33(31-22)14(2)3)18-9-10-27-23(30-18)28-12-15(4)29-24(34)37-5/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,29,34)(H,27,28,30)/t15-/m0/s1
InChIKeyBEPGTMTXHVYWRS-HNNXBMFYSA-N
MW551.62 g/mol
LogP4.17
Rot. Bonds11

About methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51033681) has the molecular formula C24H31F2N7O4S and a molecular weight of 551.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-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-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51033681
Molecular FormulaC24H31F2N7O4S
Molecular Weight551.62 g/mol
Exact Mass551.21
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-c2nn(C(C)C)cc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C24H31F2N7O4S/c1-6-11-38(35,36)32-19-8-7-17(25)20(21(19)26)22-16(13-33(31-22)14(2)3)18-9-10-27-23(30-18)28-12-15(4)29-24(34)37-5/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,29,34)(H,27,28,30)/t15-/m0/s1
InChIKeyBEPGTMTXHVYWRS-HNNXBMFYSA-N
XLogP4.17
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51033681) is methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1ccc(F)c(-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-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is BEPGTMTXHVYWRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31F2N7O4S/c1-6-11-38(35,36)32-19-8-7-17(25)20(21(19)26)22-16(13-33(31-22)14(2)3)18-9-10-27-23(30-18)28-12-15(4)29-24(34)37-5/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,29,34)(H,27,28,30)/t15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 551.62 g/mol, XLogP of 4.17, 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-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51033681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).