ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C21H15F4N5O2 — CID 22714274

IUPACethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)(F)F
InChIInChI=1S/C21H15F4N5O2/c1-2-32-20(31)14-10-27-18(28-17(14)21(23,24)25)16-13-7-5-9-26-19(13)30(29-16)11-12-6-3-4-8-15(12)22/h3-10H,2,11H2,1H3
InChIKeyXKQPRBCDHXMLQB-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 22714274) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID22714274
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Nameethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)(F)F
InChIInChI=1S/C21H15F4N5O2/c1-2-32-20(31)14-10-27-18(28-17(14)21(23,24)25)16-13-7-5-9-26-19(13)30(29-16)11-12-6-3-4-8-15(12)22/h3-10H,2,11H2,1H3
InChIKeyXKQPRBCDHXMLQB-UHFFFAOYSA-N
XLogP4.27
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]acetate
CID 88533824
ethyl 5,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 66614118
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methylpyrimidin-5-yl] hydrogen carbonate
CID 66613961
ethyl 1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(methylideneamino)pyrimidin-5-yl]cyclopropane-1-carboxylate
CID 67963307
methyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 66614167
2-ethyl-5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1,2,4-triazole-3-carboxylic acid
CID 130229228
[[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]amino] propanoate
CID 174450727
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
5-(cyclopropylmethyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-amine
CID 137444694
1,1-diethyl-3-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-4-yl]urea
CID 91806314
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuterio(113C)methyl)carbamate
CID 76974688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 22714274) is ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is XKQPRBCDHXMLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-2-32-20(31)14-10-27-18(28-17(14)21(23,24)25)16-13-7-5-9-26-19(13)30(29-16)11-12-6-3-4-8-15(12)22/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).