methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate

C26H21F3N8O4 — CID 59353820

IUPACmethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1-n1ccnc1
InChIInChI=1S/C26H21F3N8O4/c1-39-17-9-16(10-18(11-17)40-2)33-25-32-13-20(23(34-25)37-6-4-21(35-37)26(27,28)29)15-8-19(24(38)41-3)22(31-12-15)36-7-5-30-14-36/h4-14H,1-3H3,(H,32,33,34)
InChIKeySDFJZWQWWMNGEK-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.48
Rot. Bonds8

About methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate

methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate (PubChem CID 59353820) has the molecular formula C26H21F3N8O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate
PubChem CID59353820
Molecular FormulaC26H21F3N8O4
Molecular Weight566.50 g/mol
Exact Mass566.16
IUPAC Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1-n1ccnc1
InChIInChI=1S/C26H21F3N8O4/c1-39-17-9-16(10-18(11-17)40-2)33-25-32-13-20(23(34-25)37-6-4-21(35-37)26(27,28)29)15-8-19(24(38)41-3)22(31-12-15)36-7-5-30-14-36/h4-14H,1-3H3,(H,32,33,34)
InChIKeySDFJZWQWWMNGEK-UHFFFAOYSA-N
XLogP4.48
TPSA131.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate (CID 59353820) is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1-n1ccnc1.
What is the InChIKey of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate?
The InChIKey is SDFJZWQWWMNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O4/c1-39-17-9-16(10-18(11-17)40-2)33-25-32-13-20(23(34-25)37-6-4-21(35-37)26(27,28)29)15-8-19(24(38)41-3)22(31-12-15)36-7-5-30-14-36/h4-14H,1-3H3,(H,32,33,34).
What are the key properties of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate?
methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate has a molecular weight of 566.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-imidazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 59353820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).