2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

C46H42BCl2F2N11O3Si — CID 160817124

IUPAC2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(B(O)O)cc3n2)c1-c1cc(Cl)ccc1F.Fc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(-c3cc4n(n3)CCNC4)cc2n1
InChIInChI=1S/C23H25BClFN4O3Si.C23H17ClFN7/c1-34(2,3)9-8-33-14-30-13-28-22(23(30)17-11-16(25)4-5-18(17)26)20-7-6-19-21(29-20)10-15(12-27-19)24(31)32;24-14-1-2-17(25)16(8-14)22-23(29-12-28-22)19-4-3-18-21(30-19)7-13(10-27-18)20-9-15-11-26-5-6-32(15)31-20/h4-7,10-13,31-32H,8-9,14H2,1-3H3;1-4,7-10,12,26H,5-6,11H2,(H,28,29)
InChIKeySFAWIHLOORYFAI-UHFFFAOYSA-N
MW944.72 g/mol
LogP8.39
Rot. Bonds11

About 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (PubChem CID 160817124) has the molecular formula C46H42BCl2F2N11O3Si and a molecular weight of 944.72 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
PubChem CID160817124
Molecular FormulaC46H42BCl2F2N11O3Si
Molecular Weight944.72 g/mol
Exact Mass943.27
IUPAC Name2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESC[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(B(O)O)cc3n2)c1-c1cc(Cl)ccc1F.Fc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(-c3cc4n(n3)CCNC4)cc2n1
InChIInChI=1S/C23H25BClFN4O3Si.C23H17ClFN7/c1-34(2,3)9-8-33-14-30-13-28-22(23(30)17-11-16(25)4-5-18(17)26)20-7-6-19-21(29-20)10-15(12-27-19)24(31)32;24-14-1-2-17(25)16(8-14)22-23(29-12-28-22)19-4-3-18-21(30-19)7-13(10-27-18)20-9-15-11-26-5-6-32(15)31-20/h4-7,10-13,31-32H,8-9,14H2,1-3H3;1-4,7-10,12,26H,5-6,11H2,(H,28,29)
InChIKeySFAWIHLOORYFAI-UHFFFAOYSA-N
XLogP8.39
TPSA177.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.72
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The IUPAC name of 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (CID 160817124) is 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The canonical SMILES for 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is C[Si](C)(C)CCOCn1cnc(-c2ccc3ncc(B(O)O)cc3n2)c1-c1cc(Cl)ccc1F.Fc1ccc(Cl)cc1-c1nc[nH]c1-c1ccc2ncc(-c3cc4n(n3)CCNC4)cc2n1.
What is the InChIKey of 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The InChIKey is SFAWIHLOORYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BClFN4O3Si.C23H17ClFN7/c1-34(2,3)9-8-33-14-30-13-28-22(23(30)17-11-16(25)4-5-18(17)26)20-7-6-19-21(29-20)10-15(12-27-19)24(31)32;24-14-1-2-17(25)16(8-14)22-23(29-12-28-22)19-4-3-18-21(30-19)7-13(10-27-18)20-9-15-11-26-5-6-32(15)31-20/h4-7,10-13,31-32H,8-9,14H2,1-3H3;1-4,7-10,12,26H,5-6,11H2,(H,28,29).
What are the key properties of 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid has a molecular weight of 944.72 g/mol, XLogP of 8.39, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-fluorophenyl)-1H-imidazol-5-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridine;[6-[5-(5-chloro-2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 160817124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).