5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H12F2N6 — CID 129137816

IUPAC5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12
InChIInChI=1S/C16H12F2N6/c17-12-3-10(6-20-8-12)14-4-13(18)9-23(14)15-1-2-24-16(22-15)11(5-19)7-21-24/h1-3,6-8,13-14H,4,9H2/t13-,14+/m0/s1
InChIKeyBSOQRPHMEHZFGP-UONOGXRCSA-N
MW326.31 g/mol
LogP2.42
Rot. Bonds2

About 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 129137816) has the molecular formula C16H12F2N6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID129137816
Molecular FormulaC16H12F2N6
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12
InChIInChI=1S/C16H12F2N6/c17-12-3-10(6-20-8-12)14-4-13(18)9-23(14)15-1-2-24-16(22-15)11(5-19)7-21-24/h1-3,6-8,13-14H,4,9H2/t13-,14+/m0/s1
InChIKeyBSOQRPHMEHZFGP-UONOGXRCSA-N
XLogP2.42
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 129137816) is 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cncc(F)c3)nc12.
What is the InChIKey of 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BSOQRPHMEHZFGP-UONOGXRCSA-N. The full InChI is InChI=1S/C16H12F2N6/c17-12-3-10(6-20-8-12)14-4-13(18)9-23(14)15-1-2-24-16(22-15)11(5-19)7-21-24/h1-3,6-8,13-14H,4,9H2/t13-,14+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 326.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 129137816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).