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

C38H44F3N7O7 — CID 137352618

IUPAC[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C38H44F3N7O7/c1-36(2,3)54-34(52)48(35(53)55-37(4,5)6)27-14-12-26(13-15-27)47(33(50)51)32-42-21-24-19-23(11-16-28(24)43-32)29-20-30(45-46(29)7)44-31(49)18-22-9-8-10-25(17-22)38(39,40)41/h8-11,16-17,19-21,26-27H,12-15,18H2,1-7H3,(H,50,51)(H,44,45,49)
InChIKeyDWWIYLNYHHVXSJ-UHFFFAOYSA-N
MW767.81 g/mol
LogP8.20
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]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]quinazolin-2-yl]carbamic acid (PubChem CID 137352618) has the molecular formula C38H44F3N7O7 and a molecular weight of 767.81 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]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]quinazolin-2-yl]carbamic acid
PubChem CID137352618
Molecular FormulaC38H44F3N7O7
Molecular Weight767.81 g/mol
Exact Mass767.33
IUPAC Name[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
SMILESCn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C38H44F3N7O7/c1-36(2,3)54-34(52)48(35(53)55-37(4,5)6)27-14-12-26(13-15-27)47(33(50)51)32-42-21-24-19-23(11-16-28(24)43-32)29-20-30(45-46(29)7)44-31(49)18-22-9-8-10-25(17-22)38(39,40)41/h8-11,16-17,19-21,26-27H,12-15,18H2,1-7H3,(H,50,51)(H,44,45,49)
InChIKeyDWWIYLNYHHVXSJ-UHFFFAOYSA-N
XLogP8.20
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pluripotin
CID 12003241
1-(4-(1H-pyrazol-1-yl)phenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879245
Xmu-MP-3
CID 122648639
N-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 156038280
US9873709, Example 2-141
CID 121434901
2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297365
US11465984, Example P17
CID 138514280
US11465984, Example P12
CID 138514282
US11465984, Example P39
CID 138514299
N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 118735491
N-[3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]quinazolin-8-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 117078408
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenylquinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078365

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]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]quinazolin-2-yl]carbamic acid (CID 137352618) is [4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]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]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]quinazolin-2-yl]carbamic acid is Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N(C(=O)O)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)ncc2c1.
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]quinazolin-2-yl]carbamic acid?
The InChIKey is DWWIYLNYHHVXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O7/c1-36(2,3)54-34(52)48(35(53)55-37(4,5)6)27-14-12-26(13-15-27)47(33(50)51)32-42-21-24-19-23(11-16-28(24)43-32)29-20-30(45-46(29)7)44-31(49)18-22-9-8-10-25(17-22)38(39,40)41/h8-11,16-17,19-21,26-27H,12-15,18H2,1-7H3,(H,50,51)(H,44,45,49).
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]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]quinazolin-2-yl]carbamic acid has a molecular weight of 767.81 g/mol, XLogP of 8.20, 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]quinazolin-2-yl]carbamic acid is sourced from PubChem (CID 137352618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).