ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate

C22H20F2N6O2S — CID 134480738

IUPACethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2c(N)nn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)n1
InChIInChI=1S/C22H20F2N6O2S/c1-2-32-22(31)15-11-33-21(26-15)18-19(25)28-30-9-7-17(27-20(18)30)29-8-3-4-16(29)13-10-12(23)5-6-14(13)24/h5-7,9-11,16H,2-4,8H2,1H3,(H2,25,28)
InChIKeyKPIZQQISZJNLGX-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.23
Rot. Bonds5

About ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 134480738) has the molecular formula C22H20F2N6O2S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID134480738
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Nameethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2c(N)nn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)n1
InChIInChI=1S/C22H20F2N6O2S/c1-2-32-22(31)15-11-33-21(26-15)18-19(25)28-30-9-7-17(27-20(18)30)29-8-3-4-16(29)13-10-12(23)5-6-14(13)24/h5-7,9-11,16H,2-4,8H2,1H3,(H2,25,28)
InChIKeyKPIZQQISZJNLGX-UHFFFAOYSA-N
XLogP4.23
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate (CID 134480738) is ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2c(N)nn3ccc(N4CCCC4c4cc(F)ccc4F)nc23)n1.
What is the InChIKey of ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KPIZQQISZJNLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-2-32-22(31)15-11-33-21(26-15)18-19(25)28-30-9-7-17(27-20(18)30)29-8-3-4-16(29)13-10-12(23)5-6-14(13)24/h5-7,9-11,16H,2-4,8H2,1H3,(H2,25,28).
What are the key properties of ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134480738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).