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

C41H50F3N7O8 — CID 137352452

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)nn2C)cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C41H50F3N7O8/c1-10-23-17-24(30-21-32(48-49(30)8)46-33(52)20-25-19-27(41(42,43)44)11-16-31(25)57-9)18-26-22-45-35(47-34(23)26)50(36(53)54)28-12-14-29(15-13-28)51(37(55)58-39(2,3)4)38(56)59-40(5,6)7/h11,16-19,21-22,28-29H,10,12-15,20H2,1-9H3,(H,53,54)(H,46,48,52)
InChIKeyHNQZBLIQVWDKTN-UHFFFAOYSA-N
MW825.89 g/mol
LogP8.77
Rot. Bonds9

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

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid (PubChem CID 137352452) has the molecular formula C41H50F3N7O8 and a molecular weight of 825.89 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid
PubChem CID137352452
Molecular FormulaC41H50F3N7O8
Molecular Weight825.89 g/mol
Exact Mass825.37
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)nn2C)cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C41H50F3N7O8/c1-10-23-17-24(30-21-32(48-49(30)8)46-33(52)20-25-19-27(41(42,43)44)11-16-31(25)57-9)18-26-22-45-35(47-34(23)26)50(36(53)54)28-12-14-29(15-13-28)51(37(55)58-39(2,3)4)38(56)59-40(5,6)7/h11,16-19,21-22,28-29H,10,12-15,20H2,1-9H3,(H,53,54)(H,46,48,52)
InChIKeyHNQZBLIQVWDKTN-UHFFFAOYSA-N
XLogP8.77
TPSA178.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.89
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-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-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid (CID 137352452) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-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-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3OC)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-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid?
The InChIKey is HNQZBLIQVWDKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F3N7O8/c1-10-23-17-24(30-21-32(48-49(30)8)46-33(52)20-25-19-27(41(42,43)44)11-16-31(25)57-9)18-26-22-45-35(47-34(23)26)50(36(53)54)28-12-14-29(15-13-28)51(37(55)58-39(2,3)4)38(56)59-40(5,6)7/h11,16-19,21-22,28-29H,10,12-15,20H2,1-9H3,(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-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid has a molecular weight of 825.89 g/mol, XLogP of 8.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137352452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).