ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H22F2N6O3 — CID 134480515

IUPACethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H22F2N6O3/c1-3-32-20(30)17-18(26-21(31)24-2)27-29-10-8-16(25-19(17)29)28-9-4-5-15(28)13-11-12(22)6-7-14(13)23/h6-8,10-11,15H,3-5,9H2,1-2H3,(H2,24,26,27,31)
InChIKeyKTTKLCJREVTRLS-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.28
Rot. Bonds5

About ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134480515) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134480515
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Nameethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NC)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H22F2N6O3/c1-3-32-20(30)17-18(26-21(31)24-2)27-29-10-8-16(25-19(17)29)28-9-4-5-15(28)13-11-12(22)6-7-14(13)23/h6-8,10-11,15H,3-5,9H2,1-2H3,(H2,24,26,27,31)
InChIKeyKTTKLCJREVTRLS-UHFFFAOYSA-N
XLogP3.28
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134480515) is ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(NC(=O)NC)nn2ccc(N3CCCC3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KTTKLCJREVTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-3-32-20(30)17-18(26-21(31)24-2)27-29-10-8-16(25-19(17)29)28-9-4-5-15(28)13-11-12(22)6-7-14(13)23/h6-8,10-11,15H,3-5,9H2,1-2H3,(H2,24,26,27,31).
What are the key properties of ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylcarbamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).