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

C23H21F3N8O4 — CID 59353217

IUPAC5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NN)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C23H21F3N8O4/c1-36-14-7-13(8-15(9-14)37-2)30-22-29-11-17(12-6-16(20(35)32-27)21(38-3)28-10-12)19(31-22)34-5-4-18(33-34)23(24,25)26/h4-11H,27H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyIELWFIWWAKRMBU-UHFFFAOYSA-N
MW530.47 g/mol
LogP3.12
Rot. Bonds8

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

5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide (PubChem CID 59353217) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide
PubChem CID59353217
Molecular FormulaC23H21F3N8O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Name5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NN)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1
InChIInChI=1S/C23H21F3N8O4/c1-36-14-7-13(8-15(9-14)37-2)30-22-29-11-17(12-6-16(20(35)32-27)21(38-3)28-10-12)19(31-22)34-5-4-18(33-34)23(24,25)26/h4-11H,27H2,1-3H3,(H,32,35)(H,29,30,31)
InChIKeyIELWFIWWAKRMBU-UHFFFAOYSA-N
XLogP3.12
TPSA151.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide?
The IUPAC name of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide (CID 59353217) is 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide.
What is the SMILES notation for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide?
The canonical SMILES for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide is COc1cc(Nc2ncc(-c3cnc(OC)c(C(=O)NN)c3)c(-n3ccc(C(F)(F)F)n3)n2)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide?
The InChIKey is IELWFIWWAKRMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c1-36-14-7-13(8-15(9-14)37-2)30-22-29-11-17(12-6-16(20(35)32-27)21(38-3)28-10-12)19(31-22)34-5-4-18(33-34)23(24,25)26/h4-11H,27H2,1-3H3,(H,32,35)(H,29,30,31).
What are the key properties of 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide?
5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide has a molecular weight of 530.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carbohydrazide is sourced from PubChem (CID 59353217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).