[3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C24H27F3N6O4S — CID 171087198

About [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087198) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087198
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: C[C@@H](CC(F)(F)F)NC(=O)OCC1CC(c2cnc(Nc3ccc(S(=O)(=O)c4ccn(C)n4)cc3)nc2)C1
• InChI: InChI=1S/C24H27F3N6O4S/c1-15(11-24(25,26)27)30-23(34)37-14-16-9-17(10-16)18-12-28-22(29-13-18)31-19-3-5-20(6-4-19)38(35,36)21-7-8-33(2)32-21/h3-8,12-13,15-17H,9-11,14H2,1-2H3,(H,30,34)(H,28,29,31)/t15-,16?,17?/m0/s1
• InChIKey: RCVVFWXQJYCUAD-GTPINHCMSA-N
• XLogP: 4.35
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087198) is [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is C[C@@H](CC(F)(F)F)NC(=O)OCC1CC(c2cnc(Nc3ccc(S(=O)(=O)c4ccn(C)n4)cc3)nc2)C1.

What is the InChIKey of [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is RCVVFWXQJYCUAD-GTPINHCMSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-15(11-24(25,26)27)30-23(34)37-14-16-9-17(10-16)18-12-28-22(29-13-18)31-19-3-5-20(6-4-19)38(35,36)21-7-8-33(2)32-21/h3-8,12-13,15-17H,9-11,14H2,1-2H3,(H,30,34)(H,28,29,31)/t15-,16?,17?/m0/s1.

What are the key properties of [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 552.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-(1-methylpyrazol-3-yl)sulfonylanilino]pyrimidin-5-yl]cyclobutyl]methyl N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).