1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol

C24H20ClFN6O3 — CID 170775146

IUPAC1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC6(O)CC(O)C6)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C24H20ClFN6O3/c1-12-29-16-3-5-19(21(26)23(16)30-12)35-18-4-2-15-22(20(18)25)31-17(9-27-15)13-8-28-32(10-13)11-24(34)6-14(33)7-24/h2-5,8-10,14,33-34H,6-7,11H2,1H3,(H,29,30)
InChIKeyJAQGSUMMAATJGD-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.15
Rot. Bonds5

About 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol

1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol (PubChem CID 170775146) has the molecular formula C24H20ClFN6O3 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol
PubChem CID170775146
Molecular FormulaC24H20ClFN6O3
Molecular Weight494.91 g/mol
Exact Mass494.13
IUPAC Name1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol
SMILESCc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC6(O)CC(O)C6)c5)nc4c3Cl)ccc2[nH]1
InChIInChI=1S/C24H20ClFN6O3/c1-12-29-16-3-5-19(21(26)23(16)30-12)35-18-4-2-15-22(20(18)25)31-17(9-27-15)13-8-28-32(10-13)11-24(34)6-14(33)7-24/h2-5,8-10,14,33-34H,6-7,11H2,1H3,(H,29,30)
InChIKeyJAQGSUMMAATJGD-UHFFFAOYSA-N
XLogP4.15
TPSA121.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol?
The IUPAC name of 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol (CID 170775146) is 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol?
The canonical SMILES for 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol is Cc1nc2c(F)c(Oc3ccc4ncc(-c5cnn(CC6(O)CC(O)C6)c5)nc4c3Cl)ccc2[nH]1.
What is the InChIKey of 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol?
The InChIKey is JAQGSUMMAATJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3/c1-12-29-16-3-5-19(21(26)23(16)30-12)35-18-4-2-15-22(20(18)25)31-17(9-27-15)13-8-28-32(10-13)11-24(34)6-14(33)7-24/h2-5,8-10,14,33-34H,6-7,11H2,1H3,(H,29,30).
What are the key properties of 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol?
1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol has a molecular weight of 494.91 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[8-chloro-7-[(4-fluoro-2-methyl-1H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 170775146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).