5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

C44H62F2N8O3Si2 — CID 161139288

IUPAC5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1
InChIInChI=1S/C28H37F2N5O2Si.C16H25N3OSi/c1-18(2)16-31-27(33-26(36)21-12-13-22(29)23(30)14-21)32-25-15-24(34-35-25)20-10-8-19(9-11-20)17-37-38(6,7)28(3,4)5;1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14/h8-15,18H,16-17H2,1-7H3,(H3,31,32,33,34,35,36);6-10H,11H2,1-5H3,(H3,17,18,19)
InChIKeyUNFHRFPBTMTANU-UHFFFAOYSA-N
MW845.20 g/mol
LogP10.91
Rot. Bonds12

About 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 161139288) has the molecular formula C44H62F2N8O3Si2 and a molecular weight of 845.20 g/mol. Its IUPAC name is 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound Name5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID161139288
Molecular FormulaC44H62F2N8O3Si2
Molecular Weight845.20 g/mol
Exact Mass844.45
IUPAC Name5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1
InChIInChI=1S/C28H37F2N5O2Si.C16H25N3OSi/c1-18(2)16-31-27(33-26(36)21-12-13-22(29)23(30)14-21)32-25-15-24(34-35-25)20-10-8-19(9-11-20)17-37-38(6,7)28(3,4)5;1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14/h8-15,18H,16-17H2,1-7H3,(H3,31,32,33,34,35,36);6-10H,11H2,1-5H3,(H3,17,18,19)
InChIKeyUNFHRFPBTMTANU-UHFFFAOYSA-N
XLogP10.91
TPSA155.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.20
LogP ≤ 510.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide 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

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
3-tert-butyl-N-[N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-1-methylpyrazole-5-carboxamide
CID 123645226
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-tert-butyl-N-[5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 67960645
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 161139288) is 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)[Si](C)(C)OCc1ccc(-c2cc(N)n[nH]2)cc1.CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)[nH]n1.
What is the InChIKey of 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is UNFHRFPBTMTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O2Si.C16H25N3OSi/c1-18(2)16-31-27(33-26(36)21-12-13-22(29)23(30)14-21)32-25-15-24(34-35-25)20-10-8-19(9-11-20)17-37-38(6,7)28(3,4)5;1-16(2,3)21(4,5)20-11-12-6-8-13(9-7-12)14-10-15(17)19-18-14/h8-15,18H,16-17H2,1-7H3,(H3,31,32,33,34,35,36);6-10H,11H2,1-5H3,(H3,17,18,19).
What are the key properties of 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 845.20 g/mol, XLogP of 10.91, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 161139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).