methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate

C26H20F4N6O2 — CID 118393751

IUPACmethyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(Nc3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1C
InChIInChI=1S/C26H20F4N6O2/c1-14-17(25(37)38-3)13-31-23-22(14)34-36(15-7-5-4-6-8-15)24(23)32-21-11-16(20-9-10-35(2)33-20)18(12-19(21)27)26(28,29)30/h4-13,32H,1-3H3
InChIKeyAZCUCFCLUVEPOB-UHFFFAOYSA-N
MW524.48 g/mol
LogP5.82
Rot. Bonds5

About methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate

methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate (PubChem CID 118393751) has the molecular formula C26H20F4N6O2 and a molecular weight of 524.48 g/mol. Its IUPAC name is methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate
PubChem CID118393751
Molecular FormulaC26H20F4N6O2
Molecular Weight524.48 g/mol
Exact Mass524.16
IUPAC Namemethyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cnc2c(Nc3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1C
InChIInChI=1S/C26H20F4N6O2/c1-14-17(25(37)38-3)13-31-23-22(14)34-36(15-7-5-4-6-8-15)24(23)32-21-11-16(20-9-10-35(2)33-20)18(12-19(21)27)26(28,29)30/h4-13,32H,1-3H3
InChIKeyAZCUCFCLUVEPOB-UHFFFAOYSA-N
XLogP5.82
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate (CID 118393751) is methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate is COC(=O)c1cnc2c(Nc3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1C.
What is the InChIKey of methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate?
The InChIKey is AZCUCFCLUVEPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O2/c1-14-17(25(37)38-3)13-31-23-22(14)34-36(15-7-5-4-6-8-15)24(23)32-21-11-16(20-9-10-35(2)33-20)18(12-19(21)27)26(28,29)30/h4-13,32H,1-3H3.
What are the key properties of methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate?
methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate has a molecular weight of 524.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-7-methyl-2-phenylpyrazolo[4,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 118393751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).