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

C21H23ClFN7O4S — CID 90465613

IUPAC[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O
InChIInChI=1S/C21H23ClFN7O4S/c1-10(26-21(31)32)9-25-20-24-6-5-14(27-20)18-17(28-19(29-18)11-3-4-11)13-7-12(23)8-15(16(13)22)30-35(2,33)34/h5-8,10-11,26,30H,3-4,9H2,1-2H3,(H,28,29)(H,31,32)(H,24,25,27)/t10-/m0/s1
InChIKeyJVFZRJGWWKMSNF-JTQLQIEISA-N
MW523.98 g/mol
LogP3.64
Rot. Bonds9

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

[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 90465613) has the molecular formula C21H23ClFN7O4S and a molecular weight of 523.98 g/mol. Its IUPAC name is [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID90465613
Molecular FormulaC21H23ClFN7O4S
Molecular Weight523.98 g/mol
Exact Mass523.12
IUPAC Name[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O
InChIInChI=1S/C21H23ClFN7O4S/c1-10(26-21(31)32)9-25-20-24-6-5-14(27-20)18-17(28-19(29-18)11-3-4-11)13-7-12(23)8-15(16(13)22)30-35(2,33)34/h5-8,10-11,26,30H,3-4,9H2,1-2H3,(H,28,29)(H,31,32)(H,24,25,27)/t10-/m0/s1
InChIKeyJVFZRJGWWKMSNF-JTQLQIEISA-N
XLogP3.64
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (CID 90465613) is [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is C[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is JVFZRJGWWKMSNF-JTQLQIEISA-N. The full InChI is InChI=1S/C21H23ClFN7O4S/c1-10(26-21(31)32)9-25-20-24-6-5-14(27-20)18-17(28-19(29-18)11-3-4-11)13-7-12(23)8-15(16(13)22)30-35(2,33)34/h5-8,10-11,26,30H,3-4,9H2,1-2H3,(H,28,29)(H,31,32)(H,24,25,27)/t10-/m0/s1.
What are the key properties of [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 523.98 g/mol, XLogP of 3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 90465613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).