ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate

C20H19F2N5O4 — CID 167605460

IUPACethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)nc1
InChIInChI=1S/C20H19F2N5O4/c1-4-30-20(29)12-7-24-19(25-8-12)15-10-26-27(3)16(15)6-17(28)31-11(2)14-5-13(21)9-23-18(14)22/h5,7-11H,4,6H2,1-3H3/t11-/m1/s1
InChIKeyGVWPCIRLPHRQNG-LLVKDONJSA-N
MW431.40 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate

ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate (PubChem CID 167605460) has the molecular formula C20H19F2N5O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate
PubChem CID167605460
Molecular FormulaC20H19F2N5O4
Molecular Weight431.40 g/mol
Exact Mass431.14
IUPAC Nameethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)nc1
InChIInChI=1S/C20H19F2N5O4/c1-4-30-20(29)12-7-24-19(25-8-12)15-10-26-27(3)16(15)6-17(28)31-11(2)14-5-13(21)9-23-18(14)22/h5,7-11H,4,6H2,1-3H3/t11-/m1/s1
InChIKeyGVWPCIRLPHRQNG-LLVKDONJSA-N
XLogP2.57
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tracazolate
CID 5522
Ridine-5-carboxylic acid ethyl ester
CID 14590509
Prop-2-ynyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9972017
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10018405
Cyclopropylmethyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10064358
Ethyl 4-amino-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10083347
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Prop-2-enyl 4-amino-6-methyl-1-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10355880
Prop-2-enyl 4-amino-6-methyl-1-pent-3-ynylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357326
Prop-2-enyl 4-amino-6-methyl-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate (CID 167605460) is ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)nc1.
What is the InChIKey of ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate?
The InChIKey is GVWPCIRLPHRQNG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19F2N5O4/c1-4-30-20(29)12-7-24-19(25-8-12)15-10-26-27(3)16(15)6-17(28)31-11(2)14-5-13(21)9-23-18(14)22/h5,7-11H,4,6H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate?
ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 167605460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).