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

C17H12F3N5 — CID 129148013

IUPAC5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H12F3N5/c18-11-1-2-14(20)13(5-11)15-6-12(19)9-24(15)16-3-4-25-17(23-16)10(7-21)8-22-25/h1-5,8,12,15H,6,9H2/t12-,15+/m0/s1
InChIKeyTWIWYHDFCRSDJD-SWLSCSKDSA-N
MW343.31 g/mol
LogP3.17
Rot. Bonds2

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

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 129148013) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID129148013
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C17H12F3N5/c18-11-1-2-14(20)13(5-11)15-6-12(19)9-24(15)16-3-4-25-17(23-16)10(7-21)8-22-25/h1-5,8,12,15H,6,9H2/t12-,15+/m0/s1
InChIKeyTWIWYHDFCRSDJD-SWLSCSKDSA-N
XLogP3.17
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 129148013) is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is TWIWYHDFCRSDJD-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H12F3N5/c18-11-1-2-14(20)13(5-11)15-6-12(19)9-24(15)16-3-4-25-17(23-16)10(7-21)8-22-25/h1-5,8,12,15H,6,9H2/t12-,15+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 129148013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).