2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H13F3N6 — CID 134480505

IUPAC2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F3N6/c18-9-1-2-13(20)11(5-9)14-6-10(19)8-25(14)15-3-4-26-17(23-15)12(7-21)16(22)24-26/h1-5,10,14H,6,8H2,(H2,22,24)/t10-,14+/m0/s1
InChIKeyZXYSMZITRHMVCJ-IINYFYTJSA-N
MW358.33 g/mol
LogP2.75
Rot. Bonds2

About 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 134480505) has the molecular formula C17H13F3N6 and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID134480505
Molecular FormulaC17H13F3N6
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H13F3N6/c18-9-1-2-13(20)11(5-9)14-6-10(19)8-25(14)15-3-4-26-17(23-15)12(7-21)16(22)24-26/h1-5,10,14H,6,8H2,(H2,22,24)/t10-,14+/m0/s1
InChIKeyZXYSMZITRHMVCJ-IINYFYTJSA-N
XLogP2.75
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 134480505) is 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZXYSMZITRHMVCJ-IINYFYTJSA-N. The full InChI is InChI=1S/C17H13F3N6/c18-9-1-2-13(20)11(5-9)14-6-10(19)8-25(14)15-3-4-26-17(23-15)12(7-21)16(22)24-26/h1-5,10,14H,6,8H2,(H2,22,24)/t10-,14+/m0/s1.
What are the key properties of 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 358.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134480505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).