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

C42H46F3N7O7 — CID 137351941

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid
SMILESCn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc2c2ccccc12
InChIInChI=1S/C42H46F3N7O7/c1-40(2,3)58-38(56)52(39(57)59-41(4,5)6)28-17-15-27(16-18-28)51(37(54)55)36-46-23-25-21-31(29-13-8-9-14-30(29)35(25)48-36)32-22-33(49-50(32)7)47-34(53)20-24-11-10-12-26(19-24)42(43,44)45/h8-14,19,21-23,27-28H,15-18,20H2,1-7H3,(H,54,55)(H,47,49,53)
InChIKeyRBDPOOHHYYJXQQ-UHFFFAOYSA-N
MW817.87 g/mol
LogP9.35
Rot. Bonds7

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

[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid (PubChem CID 137351941) has the molecular formula C42H46F3N7O7 and a molecular weight of 817.87 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid
PubChem CID137351941
Molecular FormulaC42H46F3N7O7
Molecular Weight817.87 g/mol
Exact Mass817.34
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid
SMILESCn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc2c2ccccc12
InChIInChI=1S/C42H46F3N7O7/c1-40(2,3)58-38(56)52(39(57)59-41(4,5)6)28-17-15-27(16-18-28)51(37(54)55)36-46-23-25-21-31(29-13-8-9-14-30(29)35(25)48-36)32-22-33(49-50(32)7)47-34(53)20-24-11-10-12-26(19-24)42(43,44)45/h8-14,19,21-23,27-28H,15-18,20H2,1-7H3,(H,54,55)(H,47,49,53)
InChIKeyRBDPOOHHYYJXQQ-UHFFFAOYSA-N
XLogP9.35
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.87
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]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]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid?
The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid (CID 137351941) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid.
What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid?
The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid is Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc2c2ccccc12.
What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid?
The InChIKey is RBDPOOHHYYJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3N7O7/c1-40(2,3)58-38(56)52(39(57)59-41(4,5)6)28-17-15-27(16-18-28)51(37(54)55)36-46-23-25-21-31(29-13-8-9-14-30(29)35(25)48-36)32-22-33(49-50(32)7)47-34(53)20-24-11-10-12-26(19-24)42(43,44)45/h8-14,19,21-23,27-28H,15-18,20H2,1-7H3,(H,54,55)(H,47,49,53).
What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid?
[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid has a molecular weight of 817.87 g/mol, XLogP of 9.35, 7 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-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]benzo[h]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137351941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).