methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

C24H28ClFN6O4S — CID 58164412

About methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (PubChem CID 58164412) has the molecular formula C24H28ClFN6O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• PubChem CID: 58164412
• Molecular Formula: C24H28ClFN6O4S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.16
• IUPAC Name: methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
• SMILES: CCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(CC[C@H](C)NC(=O)OC)n2)c1Cl
• InChI: InChI=1S/C24H28ClFN6O4S/c1-4-37(34,35)32-18-12-15(26)11-16(20(18)25)21-22(31-23(30-21)14-6-7-14)17-9-10-27-19(29-17)8-5-13(2)28-24(33)36-3/h9-14,32H,4-8H2,1-3H3,(H,28,33)(H,30,31)/t13-/m0/s1
• InChIKey: PGYGADXZCDDCQK-ZDUSSCGKSA-N
• XLogP: 4.64
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (CID 58164412) is methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is CCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(CC[C@H](C)NC(=O)OC)n2)c1Cl.

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

The InChIKey is PGYGADXZCDDCQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H28ClFN6O4S/c1-4-37(34,35)32-18-12-15(26)11-16(20(18)25)21-22(31-23(30-21)14-6-7-14)17-9-10-27-19(29-17)8-5-13(2)28-24(33)36-3/h9-14,32H,4-8H2,1-3H3,(H,28,33)(H,30,31)/t13-/m0/s1.

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

methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate has a molecular weight of 551.04 g/mol, XLogP of 4.64, 10 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-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58164412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).