methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C23H27ClFN7O4S — CID 58164442

IUPACmethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CCC3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H27ClFN7O4S/c1-12(28-23(33)36-2)11-27-22-26-8-7-16(29-22)20-19(30-21(31-20)13-5-4-6-13)15-9-14(24)10-17(18(15)25)32-37(3,34)35/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1
InChIKeyPWHZZYHTPVVWLA-LBPRGKRZSA-N
MW552.03 g/mol
LogP4.12
Rot. Bonds9

About methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 58164442) has the molecular formula C23H27ClFN7O4S and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID58164442
Molecular FormulaC23H27ClFN7O4S
Molecular Weight552.03 g/mol
Exact Mass551.15
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CCC3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H27ClFN7O4S/c1-12(28-23(33)36-2)11-27-22-26-8-7-16(29-22)20-19(30-21(31-20)13-5-4-6-13)15-9-14(24)10-17(18(15)25)32-37(3,34)35/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1
InChIKeyPWHZZYHTPVVWLA-LBPRGKRZSA-N
XLogP4.12
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-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-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 58164442) is methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CCC3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is PWHZZYHTPVVWLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27ClFN7O4S/c1-12(28-23(33)36-2)11-27-22-26-8-7-16(29-22)20-19(30-21(31-20)13-5-4-6-13)15-9-14(24)10-17(18(15)25)32-37(3,34)35/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 552.03 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-2-cyclobutyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58164442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).