methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C27H25ClF3N7O4S — CID 58164508

About methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 58164508) has the molecular formula C27H25ClF3N7O4S and a molecular weight of 636.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 58164508
• Molecular Formula: C27H25ClF3N7O4S
• Molecular Weight: 636.06 g/mol
• Exact Mass: 635.13
• IUPAC Name: methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)cc(F)c3)c2F)n1
• InChI: InChI=1S/C27H25ClF3N7O4S/c1-13(34-27(39)42-2)12-33-26-32-6-5-20(35-26)24-23(36-25(37-24)14-3-4-14)19-7-15(28)8-21(22(19)31)38-43(40,41)18-10-16(29)9-17(30)11-18/h5-11,13-14,38H,3-4,12H2,1-2H3,(H,34,39)(H,36,37)(H,32,33,35)/t13-/m0/s1
• InChIKey: ADIBMGVABOADNT-ZDUSSCGKSA-N
• XLogP: 5.44
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 58164508) is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-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-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)cc(F)c3)c2F)n1.

What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is ADIBMGVABOADNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H25ClF3N7O4S/c1-13(34-27(39)42-2)12-33-26-32-6-5-20(35-26)24-23(36-25(37-24)14-3-4-14)19-7-15(28)8-21(22(19)31)38-43(40,41)18-10-16(29)9-17(30)11-18/h5-11,13-14,38H,3-4,12H2,1-2H3,(H,34,39)(H,36,37)(H,32,33,35)/t13-/m0/s1.

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

methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 636.06 g/mol, XLogP of 5.44, 10 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-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 58164508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).