N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

C49H45Cl2F3N12O8S — CID 165102607

About N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (PubChem CID 165102607) has the molecular formula C49H45Cl2F3N12O8S and a molecular weight of 1089.94 g/mol. Its IUPAC name is N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
• PubChem CID: 165102607
• Molecular Formula: C49H45Cl2F3N12O8S
• Molecular Weight: 1089.94 g/mol
• Exact Mass: 1088.25
• IUPAC Name: N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
• SMILES: Cn1cncc1-c1ccc(NC(=O)[C@H](Cc2cc(O)ccc2Cl)NC(=O)c2ccnn2C)cc1.Cn1cncc1-c1ccc(NC(=O)[C@H](Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2Cl)NC(=O)c2ccnn2C)cc1
• InChI: InChI=1S/C25H22ClF3N6O5S.C24H23ClN6O3/c1-34-14-30-13-22(34)15-3-5-17(6-4-15)32-23(36)20(33-24(37)21-9-10-31-35(21)2)12-16-11-18(7-8-19(16)26)40-41(38,39)25(27,28)29;1-30-14-26-13-22(30)15-3-5-17(6-4-15)28-23(33)20(12-16-11-18(32)7-8-19(16)25)29-24(34)21-9-10-27-31(21)2/h3-11,13-14,20H,12H2,1-2H3,(H,32,36)(H,33,37);3-11,13-14,20,32H,12H2,1-2H3,(H,28,33)(H,29,34)/t2*20-/m00/s1
• InChIKey: YPBPFYCERFRGDN-UHUPAWRPSA-N
• XLogP: 6.84
• TPSA: 251.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.94
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?

The IUPAC name of N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (CID 165102607) is N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.

What is the SMILES notation for N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?

The canonical SMILES for N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is Cn1cncc1-c1ccc(NC(=O)[C@H](Cc2cc(O)ccc2Cl)NC(=O)c2ccnn2C)cc1.Cn1cncc1-c1ccc(NC(=O)[C@H](Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2Cl)NC(=O)c2ccnn2C)cc1.

What is the InChIKey of N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?

The InChIKey is YPBPFYCERFRGDN-UHUPAWRPSA-N. The full InChI is InChI=1S/C25H22ClF3N6O5S.C24H23ClN6O3/c1-34-14-30-13-22(34)15-3-5-17(6-4-15)32-23(36)20(33-24(37)21-9-10-31-35(21)2)12-16-11-18(7-8-19(16)26)40-41(38,39)25(27,28)29;1-30-14-26-13-22(30)15-3-5-17(6-4-15)28-23(33)20(12-16-11-18(32)7-8-19(16)25)29-24(34)21-9-10-27-31(21)2/h3-11,13-14,20H,12H2,1-2H3,(H,32,36)(H,33,37);3-11,13-14,20,32H,12H2,1-2H3,(H,28,33)(H,29,34)/t2*20-/m00/s1.

What are the key properties of N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?

N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 1089.94 g/mol, XLogP of 6.84, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2-chloro-5-hydroxyphenyl)-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide;[4-chloro-3-[(2S)-3-[4-(3-methylimidazol-4-yl)anilino]-2-[(2-methylpyrazole-3-carbonyl)amino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165102607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).