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

C41H50F3N7O7 — CID 137352442

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)C(C)c3cccc(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
InChIInChI=1S/C41H50F3N7O7/c1-10-24-18-26(31-21-32(48-49(31)9)46-34(52)23(2)25-12-11-13-28(20-25)41(42,43)44)19-27-22-45-35(47-33(24)27)50(36(53)54)29-14-16-30(17-15-29)51(37(55)57-39(3,4)5)38(56)58-40(6,7)8/h11-13,18-23,29-30H,10,14-17H2,1-9H3,(H,53,54)(H,46,48,52)
InChIKeyMSHPVOBDHLYEEP-UHFFFAOYSA-N
MW809.89 g/mol
LogP9.32
Rot. Bonds8

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

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid (PubChem CID 137352442) has the molecular formula C41H50F3N7O7 and a molecular weight of 809.89 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]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-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
PubChem CID137352442
Molecular FormulaC41H50F3N7O7
Molecular Weight809.89 g/mol
Exact Mass809.37
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)C(C)c3cccc(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
InChIInChI=1S/C41H50F3N7O7/c1-10-24-18-26(31-21-32(48-49(31)9)46-34(52)23(2)25-12-11-13-28(20-25)41(42,43)44)19-27-22-45-35(47-33(24)27)50(36(53)54)29-14-16-30(17-15-29)51(37(55)57-39(3,4)5)38(56)58-40(6,7)8/h11-13,18-23,29-30H,10,14-17H2,1-9H3,(H,53,54)(H,46,48,52)
InChIKeyMSHPVOBDHLYEEP-UHFFFAOYSA-N
XLogP9.32
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.89
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]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-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid (CID 137352442) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]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-[2-[3-(trifluoromethyl)phenyl]propanoylamino]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-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid is CCc1cc(-c2cc(NC(=O)C(C)c3cccc(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-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?
The InChIKey is MSHPVOBDHLYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F3N7O7/c1-10-24-18-26(31-21-32(48-49(31)9)46-34(52)23(2)25-12-11-13-28(20-25)41(42,43)44)19-27-22-45-35(47-33(24)27)50(36(53)54)29-14-16-30(17-15-29)51(37(55)57-39(3,4)5)38(56)58-40(6,7)8/h11-13,18-23,29-30H,10,14-17H2,1-9H3,(H,53,54)(H,46,48,52).
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid has a molecular weight of 809.89 g/mol, XLogP of 9.32, 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]-[8-ethyl-6-[1-methyl-3-[2-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137352442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).