N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol — IUPAC name, SMILES, InChIKey & properties

Name: N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol

N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol (PubChem CID 157466157) has the molecular formula C64H74BBrF6N12O6 and a molecular weight of 1312.08 g/mol. Its IUPAC name is N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name	N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol
PubChem CID	157466157
Molecular Formula	C64H74BBrF6N12O6
Molecular Weight	1312.08 g/mol
Exact Mass	1310.50
IUPAC Name	N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol
SMILES	CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(O)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(O)CC3)nc12.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1Br
InChI	InChI=1S/C29H31F3N6O2.C22H32BN3O3.C13H11BrF3N3O/c1-3-18-13-19(14-20-16-33-28(36-27(18)20)34-22-7-9-23(39)10-8-22)24-15-25(37-38(24)2)35-26(40)12-17-5-4-6-21(11-17)29(30,31)32;1-6-14-11-16(23-28-21(2,3)22(4,5)29-23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(27)10-8-17;1-20-10(14)7-11(19-20)18-12(21)6-8-3-2-4-9(5-8)13(15,16)17/h4-6,11,13-16,22-23,39H,3,7-10,12H2,1-2H3,(H,33,34,36)(H,35,37,40);11-13,17-18,27H,6-10H2,1-5H3,(H,24,25,26);2-5,7H,6H2,1H3,(H,18,19,21)
InChIKey	BUMSHVADUDCXLC-UHFFFAOYSA-N
XLogP	12.10
TPSA	228.38 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	14
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1312.08
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol 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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol (CID 157466157) is N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol is CCc1cc(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(O)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(O)CC3)nc12.Cn1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1Br.

What is the InChIKey of N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is BUMSHVADUDCXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2.C22H32BN3O3.C13H11BrF3N3O/c1-3-18-13-19(14-20-16-33-28(36-27(18)20)34-22-7-9-23(39)10-8-22)24-15-25(37-38(24)2)35-26(40)12-17-5-4-6-21(11-17)29(30,31)32;1-6-14-11-16(23-28-21(2,3)22(4,5)29-23)12-15-13-24-20(26-19(14)15)25-17-7-9-18(27)10-8-17;1-20-10(14)7-11(19-20)18-12(21)6-8-3-2-4-9(5-8)13(15,16)17/h4-6,11,13-16,22-23,39H,3,7-10,12H2,1-2H3,(H,33,34,36)(H,35,37,40);11-13,17-18,27H,6-10H2,1-5H3,(H,24,25,26);2-5,7H,6H2,1H3,(H,18,19,21).

What are the key properties of N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol?

Where does this data come from?

All data for N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 157466157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).