[(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate

C23H27ClF3N5O5S — CID 90215372

About [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate

[(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate (PubChem CID 90215372) has the molecular formula C23H27ClF3N5O5S and a molecular weight of 578.01 g/mol. Its IUPAC name is [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate.

Molecular Properties

• Compound Name: [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
• PubChem CID: 90215372
• Molecular Formula: C23H27ClF3N5O5S
• Molecular Weight: 578.01 g/mol
• Exact Mass: 577.14
• IUPAC Name: [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate
• SMILES: COc1cc(-n2ncc(NC(=O)[C@H](CCOS(C)(=O)=O)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl
• InChI: InChI=1S/C23H27ClF3N5O5S/c1-13(2)21-17(11-28-32(21)15-6-7-16(24)19(10-15)36-4)30-22(33)18(8-9-37-38(5,34)35)31-12-20(23(25,26)27)29-14(31)3/h6-7,10-13,18H,8-9H2,1-5H3,(H,30,33)/t18-/m0/s1
• InChIKey: XZUUJIYYHIBXHV-SFHVURJKSA-N
• XLogP: 4.73
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The IUPAC name of [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate (CID 90215372) is [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate.

What is the SMILES notation for [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The canonical SMILES for [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate is COc1cc(-n2ncc(NC(=O)[C@H](CCOS(C)(=O)=O)n3cc(C(F)(F)F)nc3C)c2C(C)C)ccc1Cl.

What is the InChIKey of [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

The InChIKey is XZUUJIYYHIBXHV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27ClF3N5O5S/c1-13(2)21-17(11-28-32(21)15-6-7-16(24)19(10-15)36-4)30-22(33)18(8-9-37-38(5,34)35)31-12-20(23(25,26)27)29-14(31)3/h6-7,10-13,18H,8-9H2,1-5H3,(H,30,33)/t18-/m0/s1.

What are the key properties of [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate?

[(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate has a molecular weight of 578.01 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[[1-(4-chloro-3-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]amino]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxobutyl] methanesulfonate is sourced from PubChem (CID 90215372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).