tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C49H62F3N7O9 — CID 122528172

About tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 122528172) has the molecular formula C49H62F3N7O9 and a molecular weight of 950.07 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 122528172
• Molecular Formula: C49H62F3N7O9
• Molecular Weight: 950.07 g/mol
• Exact Mass: 949.46
• IUPAC Name: tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H61N7O7.C2HF3O2/c1-29-24-34(42(56)50-36-20-22-54(23-21-36)45(59)61-47(5,6)7)17-19-38(29)32-12-8-30(9-13-32)25-40(43(57)51-37-18-16-35-28-49-53-39(35)26-37)52-41(55)33-14-10-31(11-15-33)27-48-44(58)60-46(2,3)4;3-2(4,5)1(6)7/h8-9,12-13,16-19,24,26,28,31,33,36,40H,10-11,14-15,20-23,25,27H2,1-7H3,(H,48,58)(H,49,53)(H,50,56)(H,51,57)(H,52,55);(H,6,7)/t31?,33?,40-;/m0./s1
• InChIKey: JLJVJFMCQJVURY-RHRQGUOFSA-N
• XLogP: 8.30
• TPSA: 221.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.07
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 122528172) is tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3cn[nH]c3c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is JLJVJFMCQJVURY-RHRQGUOFSA-N. The full InChI is InChI=1S/C47H61N7O7.C2HF3O2/c1-29-24-34(42(56)50-36-20-22-54(23-21-36)45(59)61-47(5,6)7)17-19-38(29)32-12-8-30(9-13-32)25-40(43(57)51-37-18-16-35-28-49-53-39(35)26-37)52-41(55)33-14-10-31(11-15-33)27-48-44(58)60-46(2,3)4;3-2(4,5)1(6)7/h8-9,12-13,16-19,24,26,28,31,33,36,40H,10-11,14-15,20-23,25,27H2,1-7H3,(H,48,58)(H,49,53)(H,50,56)(H,51,57)(H,52,55);(H,6,7)/t31?,33?,40-;/m0./s1.

What are the key properties of tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 950.07 g/mol, XLogP of 8.30, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122528172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).