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

C24H21F3N6O5 — CID 59353374

IUPACmethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H21F3N6O5/c1-35-15-8-14(9-16(10-15)36-2)30-23-29-12-18(13-7-17(22(34)38-4)21(37-3)28-11-13)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31)
InChIKeyBRLMSHCGCKVJIL-UHFFFAOYSA-N
MW530.46 g/mol
LogP4.30
Rot. Bonds8

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

methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (PubChem CID 59353374) has the molecular formula C24H21F3N6O5 and a molecular weight of 530.46 g/mol. Its IUPAC name is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
PubChem CID59353374
Molecular FormulaC24H21F3N6O5
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC Namemethyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC
InChIInChI=1S/C24H21F3N6O5/c1-35-15-8-14(9-16(10-15)36-2)30-23-29-12-18(13-7-17(22(34)38-4)21(37-3)28-11-13)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31)
InChIKeyBRLMSHCGCKVJIL-UHFFFAOYSA-N
XLogP4.30
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate (CID 59353374) is methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate is COC(=O)c1cc(-c2cnc(Nc3cc(OC)cc(OC)c3)nc2-n2ccc(C(F)(F)F)n2)cnc1OC.
What is the InChIKey of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
The InChIKey is BRLMSHCGCKVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O5/c1-35-15-8-14(9-16(10-15)36-2)30-23-29-12-18(13-7-17(22(34)38-4)21(37-3)28-11-13)20(31-23)33-6-5-19(32-33)24(25,26)27/h5-12H,1-4H3,(H,29,30,31).
What are the key properties of methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate?
methyl 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate has a molecular weight of 530.46 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-methoxypyridine-3-carboxylate is sourced from PubChem (CID 59353374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).