ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H17F4N5O2 — CID 134480630

IUPACethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F4N5O2/c1-2-30-18(29)15-16(24)26-28-6-5-14(25-17(15)28)27-9-19(22,23)8-13(27)11-7-10(20)3-4-12(11)21/h3-7,13H,2,8-9H2,1H3,(H2,24,26)
InChIKeyNWJVGPKPINOTCM-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134480630) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134480630
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Nameethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C19H17F4N5O2/c1-2-30-18(29)15-16(24)26-28-6-5-14(25-17(15)28)27-9-19(22,23)8-13(27)11-7-10(20)3-4-12(11)21/h3-7,13H,2,8-9H2,1H3,(H2,24,26)
InChIKeyNWJVGPKPINOTCM-UHFFFAOYSA-N
XLogP3.35
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134480630) is ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NWJVGPKPINOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O2/c1-2-30-18(29)15-16(24)26-28-6-5-14(25-17(15)28)27-9-19(22,23)8-13(27)11-7-10(20)3-4-12(11)21/h3-7,13H,2,8-9H2,1H3,(H2,24,26).
What are the key properties of ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 423.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134480630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).