tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

C35H39F6N7O3 — CID 142488784

About tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 142488784) has the molecular formula C35H39F6N7O3 and a molecular weight of 719.73 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 142488784
• Molecular Formula: C35H39F6N7O3
• Molecular Weight: 719.73 g/mol
• Exact Mass: 719.30
• IUPAC Name: tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
• InChI: InChI=1S/C35H39F6N7O3/c1-6-20-14-21(15-22-18-42-31(46-30(20)22)43-25-7-9-26(10-8-25)44-32(50)51-33(2,3)4)27-17-28(47-48(27)5)45-29(49)13-19-11-23(34(36,37)38)16-24(12-19)35(39,40)41/h11-12,14-18,25-26H,6-10,13H2,1-5H3,(H,44,50)(H,42,43,46)(H,45,47,49)
• InChIKey: LSZAOBHATLFZLK-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate (CID 142488784) is tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.

What is the InChIKey of tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is LSZAOBHATLFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N7O3/c1-6-20-14-21(15-22-18-42-31(46-30(20)22)43-25-7-9-26(10-8-25)44-32(50)51-33(2,3)4)27-17-28(47-48(27)5)45-29(49)13-19-11-23(34(36,37)38)16-24(12-19)35(39,40)41/h11-12,14-18,25-26H,6-10,13H2,1-5H3,(H,44,50)(H,42,43,46)(H,45,47,49).

What are the key properties of tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 719.73 g/mol, XLogP of 8.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-[3-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 142488784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).