methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

C23H27FN6O4S — CID 58164415

About methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (PubChem CID 58164415) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• PubChem CID: 58164415
• Molecular Formula: C23H27FN6O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1
• InChI: InChI=1S/C23H27FN6O4S/c1-13(26-23(31)34-2)7-10-18-25-12-11-17(27-18)21-20(28-22(29-21)14-8-9-14)15-5-4-6-16(19(15)24)30-35(3,32)33/h4-6,11-14,30H,7-10H2,1-3H3,(H,26,31)(H,28,29)/t13-/m0/s1
• InChIKey: XEXJKNSAPYJUQQ-ZDUSSCGKSA-N
• XLogP: 3.60
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (CID 58164415) is methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1.

What is the InChIKey of methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

The InChIKey is XEXJKNSAPYJUQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-13(26-23(31)34-2)7-10-18-25-12-11-17(27-18)21-20(28-22(29-21)14-8-9-14)15-5-4-6-16(19(15)24)30-35(3,32)33/h4-6,11-14,30H,7-10H2,1-3H3,(H,26,31)(H,28,29)/t13-/m0/s1.

What are the key properties of methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?

methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate has a molecular weight of 502.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58164415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).