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

C23H30FN7O4S — CID 51034012

IUPACmethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H30FN7O4S/c1-13(2)31-12-17(18-7-8-25-22(28-18)26-11-15(4)27-23(32)35-5)21(29-31)16-9-14(3)10-19(20(16)24)30-36(6,33)34/h7-10,12-13,15,30H,11H2,1-6H3,(H,27,32)(H,25,26,28)/t15-/m0/s1
InChIKeyFOKYULGGOAAGRF-HNNXBMFYSA-N
MW519.60 g/mol
LogP3.56
Rot. Bonds9

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

methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51034012) has the molecular formula C23H30FN7O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID51034012
Molecular FormulaC23H30FN7O4S
Molecular Weight519.60 g/mol
Exact Mass519.21
IUPAC Namemethyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H30FN7O4S/c1-13(2)31-12-17(18-7-8-25-22(28-18)26-11-15(4)27-23(32)35-5)21(29-31)16-9-14(3)10-19(20(16)24)30-36(6,33)34/h7-10,12-13,15,30H,11H2,1-6H3,(H,27,32)(H,25,26,28)/t15-/m0/s1
InChIKeyFOKYULGGOAAGRF-HNNXBMFYSA-N
XLogP3.56
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-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-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51034012) is methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is FOKYULGGOAAGRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30FN7O4S/c1-13(2)31-12-17(18-7-8-25-22(28-18)26-11-15(4)27-23(32)35-5)21(29-31)16-9-14(3)10-19(20(16)24)30-36(6,33)34/h7-10,12-13,15,30H,11H2,1-6H3,(H,27,32)(H,25,26,28)/t15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 519.60 g/mol, XLogP of 3.56, 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-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).