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

IUPACmethyl 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
SMILESCCCS(=O)(=O)Nc1cc(Cl)cc(-c2nn(C(C)C)cc2-c2ccnc(NCC(C)NC(=O)OC)n2)c1F
InChIInChI=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)
InChIKeyIFUNYGIIWVIYAY-UHFFFAOYSA-N
MW568.08 g/mol
LogP4.69
Rot. Bonds11

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 Namemethyl 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 CID75601866
Molecular FormulaC24H31ClFN7O4S
Molecular Weight568.08 g/mol
Exact Mass567.18
IUPAC Namemethyl 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
SMILESCCCS(=O)(=O)Nc1cc(Cl)cc(-c2nn(C(C)C)cc2-c2ccnc(NCC(C)NC(=O)OC)n2)c1F
InChIInChI=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)
InChIKeyIFUNYGIIWVIYAY-UHFFFAOYSA-N
XLogP4.69
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.08
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).