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

C21H25ClFN7O4S — CID 51034011

IUPACmethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCn1cc(-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C21H25ClFN7O4S/c1-5-30-11-15(16-6-7-24-20(27-16)25-10-12(2)26-21(31)34-3)19(28-30)14-8-13(22)9-17(18(14)23)29-35(4,32)33/h6-9,11-12,29H,5,10H2,1-4H3,(H,26,31)(H,24,25,27)/t12-/m0/s1
InChIKeyXVXYXUQCGWHPKG-LBPRGKRZSA-N
MW525.99 g/mol
LogP3.35
Rot. Bonds9

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

methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51034011) has the molecular formula C21H25ClFN7O4S and a molecular weight of 525.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51034011
Molecular FormulaC21H25ClFN7O4S
Molecular Weight525.99 g/mol
Exact Mass525.14
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCn1cc(-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C21H25ClFN7O4S/c1-5-30-11-15(16-6-7-24-20(27-16)25-10-12(2)26-21(31)34-3)19(28-30)14-8-13(22)9-17(18(14)23)29-35(4,32)33/h6-9,11-12,29H,5,10H2,1-4H3,(H,26,31)(H,24,25,27)/t12-/m0/s1
InChIKeyXVXYXUQCGWHPKG-LBPRGKRZSA-N
XLogP3.35
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-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-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51034011) is methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCn1cc(-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is XVXYXUQCGWHPKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25ClFN7O4S/c1-5-30-11-15(16-6-7-24-20(27-16)25-10-12(2)26-21(31)34-3)19(28-30)14-8-13(22)9-17(18(14)23)29-35(4,32)33/h6-9,11-12,29H,5,10H2,1-4H3,(H,26,31)(H,24,25,27)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 525.99 g/mol, XLogP of 3.35, 9 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-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-ethylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51034011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).