3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

C25H22F4N8O — CID 129228386

IUPAC3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
SMILESCCn1c(NCc2ccc(Oc3ncc(C(F)(F)F)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21
InChIInChI=1S/C25H22F4N8O/c1-3-37-21-9-17(33-22-8-14(2)35-36-22)5-7-20(21)34-23(37)30-11-15-4-6-18(10-19(15)26)38-24-31-12-16(13-32-24)25(27,28)29/h4-10,12-13H,3,11H2,1-2H3,(H,30,34)(H2,33,35,36)
InChIKeyGIUZOBDDCAADRJ-UHFFFAOYSA-N
MW526.50 g/mol
LogP6.18
Rot. Bonds8

About 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine

3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (PubChem CID 129228386) has the molecular formula C25H22F4N8O and a molecular weight of 526.50 g/mol. Its IUPAC name is 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.

Molecular Properties

Compound Name3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
PubChem CID129228386
Molecular FormulaC25H22F4N8O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC Name3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine
SMILESCCn1c(NCc2ccc(Oc3ncc(C(F)(F)F)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21
InChIInChI=1S/C25H22F4N8O/c1-3-37-21-9-17(33-22-8-14(2)35-36-22)5-7-20(21)34-23(37)30-11-15-4-6-18(10-19(15)26)38-24-31-12-16(13-32-24)25(27,28)29/h4-10,12-13H,3,11H2,1-2H3,(H,30,34)(H2,33,35,36)
InChIKeyGIUZOBDDCAADRJ-UHFFFAOYSA-N
XLogP6.18
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The IUPAC name of 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine (CID 129228386) is 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine.
What is the SMILES notation for 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The canonical SMILES for 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is CCn1c(NCc2ccc(Oc3ncc(C(F)(F)F)cn3)cc2F)nc2ccc(Nc3cc(C)[nH]n3)cc21.
What is the InChIKey of 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
The InChIKey is GIUZOBDDCAADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O/c1-3-37-21-9-17(33-22-8-14(2)35-36-22)5-7-20(21)34-23(37)30-11-15-4-6-18(10-19(15)26)38-24-31-12-16(13-32-24)25(27,28)29/h4-10,12-13H,3,11H2,1-2H3,(H,30,34)(H2,33,35,36).
What are the key properties of 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine?
3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine has a molecular weight of 526.50 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-N-[[2-fluoro-4-[5-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methyl]-5-N-(5-methyl-1H-pyrazol-3-yl)benzimidazole-2,5-diamine is sourced from PubChem (CID 129228386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).