[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid

C41H47F6N7O7 — CID 137352445

About [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid (PubChem CID 137352445) has the molecular formula C41H47F6N7O7 and a molecular weight of 863.86 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid
• PubChem CID: 137352445
• Molecular Formula: C41H47F6N7O7
• Molecular Weight: 863.86 g/mol
• Exact Mass: 863.34
• IUPAC Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C41H47F6N7O7/c1-9-22-16-24(30-20-31(51-52(30)8)49-32(55)19-23-18-26(40(42,43)44)10-15-29(23)41(45,46)47)17-25-21-48-34(50-33(22)25)53(35(56)57)27-11-13-28(14-12-27)54(36(58)60-38(2,3)4)37(59)61-39(5,6)7/h10,15-18,20-21,27-28H,9,11-14,19H2,1-8H3,(H,56,57)(H,49,51,55)
• InChIKey: RZPSDQJOIBMETF-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 169.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.86
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid?

The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid (CID 137352445) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid.

What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid?

The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid?

The InChIKey is RZPSDQJOIBMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F6N7O7/c1-9-22-16-24(30-20-31(51-52(30)8)49-32(55)19-23-18-26(40(42,43)44)10-15-29(23)41(45,46)47)17-25-21-48-34(50-33(22)25)53(35(56)57)27-11-13-28(14-12-27)54(36(58)60-38(2,3)4)37(59)61-39(5,6)7/h10,15-18,20-21,27-28H,9,11-14,19H2,1-8H3,(H,56,57)(H,49,51,55).

What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid?

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid has a molecular weight of 863.86 g/mol, XLogP of 9.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[3-[[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137352445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).