[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

C23H27ClFN7O5S — CID 70311882

IUPAC[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2cn(C3CCCCO3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1)NC(=O)O
InChIInChI=1S/C23H27ClFN7O5S/c1-13(28-23(33)34)11-27-22-26-7-6-17(29-22)16-12-32(19-5-3-4-8-37-19)30-21(16)15-9-14(24)10-18(20(15)25)31-38(2,35)36/h6-7,9-10,12-13,19,28,31H,3-5,8,11H2,1-2H3,(H,33,34)(H,26,27,29)/t13-,19?/m0/s1
InChIKeyDOBZBKRGEIYAGI-YTJLLHSVSA-N
MW568.03 g/mol
LogP3.94
Rot. Bonds9

About [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 70311882) has the molecular formula C23H27ClFN7O5S and a molecular weight of 568.03 g/mol. Its IUPAC name is [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID70311882
Molecular FormulaC23H27ClFN7O5S
Molecular Weight568.03 g/mol
Exact Mass567.15
IUPAC Name[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2cn(C3CCCCO3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1)NC(=O)O
InChIInChI=1S/C23H27ClFN7O5S/c1-13(28-23(33)34)11-27-22-26-7-6-17(29-22)16-12-32(19-5-3-4-8-37-19)30-21(16)15-9-14(24)10-18(20(15)25)31-38(2,35)36/h6-7,9-10,12-13,19,28,31H,3-5,8,11H2,1-2H3,(H,33,34)(H,26,27,29)/t13-,19?/m0/s1
InChIKeyDOBZBKRGEIYAGI-YTJLLHSVSA-N
XLogP3.94
TPSA160.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (CID 70311882) is [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is C[C@@H](CNc1nccc(-c2cn(C3CCCCO3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is DOBZBKRGEIYAGI-YTJLLHSVSA-N. The full InChI is InChI=1S/C23H27ClFN7O5S/c1-13(28-23(33)34)11-27-22-26-7-6-17(29-22)16-12-32(19-5-3-4-8-37-19)30-21(16)15-9-14(24)10-18(20(15)25)31-38(2,35)36/h6-7,9-10,12-13,19,28,31H,3-5,8,11H2,1-2H3,(H,33,34)(H,26,27,29)/t13-,19?/m0/s1.
What are the key properties of [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 568.03 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 70311882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).