[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid

C48H64F3N9O10 — CID 137352175

About [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid (PubChem CID 137352175) has the molecular formula C48H64F3N9O10 and a molecular weight of 984.09 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
• PubChem CID: 137352175
• Molecular Formula: C48H64F3N9O10
• Molecular Weight: 984.09 g/mol
• Exact Mass: 983.47
• IUPAC Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
• SMILES: CCc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C(F)(F)F)c3)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/C48H64F3N9O10/c1-13-28-23-29(24-30-27-52-39(55-38(28)30)59(41(62)63)32-16-18-33(19-17-32)60(43(65)69-46(5,6)7)44(66)70-47(8,9)10)35-26-37(56-58(35)12)54-40(61)53-31-15-20-36(34(25-31)48(49,50)51)67-22-14-21-57(11)42(64)68-45(2,3)4/h15,20,23-27,32-33H,13-14,16-19,21-22H2,1-12H3,(H,62,63)(H2,53,54,56,61)
• InChIKey: JQWAYAKQZGGWMV-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.09
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?

The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid (CID 137352175) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid.

What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?

The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid is CCc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C(=O)OC(C)(C)C)c(C(F)(F)F)c3)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]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?

The InChIKey is JQWAYAKQZGGWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64F3N9O10/c1-13-28-23-29(24-30-27-52-39(55-38(28)30)59(41(62)63)32-16-18-33(19-17-32)60(43(65)69-46(5,6)7)44(66)70-47(8,9)10)35-26-37(56-58(35)12)54-40(61)53-31-15-20-36(34(25-31)48(49,50)51)67-22-14-21-57(11)42(64)68-45(2,3)4/h15,20,23-27,32-33H,13-14,16-19,21-22H2,1-12H3,(H,62,63)(H2,53,54,56,61).

What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid has a molecular weight of 984.09 g/mol, XLogP of 10.86, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137352175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).