ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C25H19F4N7O3 — CID 123139011

IUPACethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4cc(C(F)(F)F)ccc4F)nc3)n2)c1
InChIInChI=1S/C25H19F4N7O3/c1-3-39-23(37)15-10-31-36(13-15)24-33-20-11-32-35(21(20)22(34-24)38-2)12-14-4-7-19(30-9-14)17-8-16(25(27,28)29)5-6-18(17)26/h4-11,13H,3,12H2,1-2H3
InChIKeyZVNGBGMPMULZHP-UHFFFAOYSA-N
MW541.47 g/mol
LogP4.47
Rot. Bonds7

About ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 123139011) has the molecular formula C25H19F4N7O3 and a molecular weight of 541.47 g/mol. Its IUPAC name is ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID123139011
Molecular FormulaC25H19F4N7O3
Molecular Weight541.47 g/mol
Exact Mass541.15
IUPAC Nameethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4cc(C(F)(F)F)ccc4F)nc3)n2)c1
InChIInChI=1S/C25H19F4N7O3/c1-3-39-23(37)15-10-31-36(13-15)24-33-20-11-32-35(21(20)22(34-24)38-2)12-14-4-7-19(30-9-14)17-8-16(25(27,28)29)5-6-18(17)26/h4-11,13H,3,12H2,1-2H3
InChIKeyZVNGBGMPMULZHP-UHFFFAOYSA-N
XLogP4.47
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 123139011) is ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3Cc3ccc(-c4cc(C(F)(F)F)ccc4F)nc3)n2)c1.
What is the InChIKey of ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is ZVNGBGMPMULZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O3/c1-3-39-23(37)15-10-31-36(13-15)24-33-20-11-32-35(21(20)22(34-24)38-2)12-14-4-7-19(30-9-14)17-8-16(25(27,28)29)5-6-18(17)26/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[[6-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 123139011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).