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

C16H11ClF2N6 — CID 129148016

IUPAC5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3Cl)nc12
InChIInChI=1S/C16H11ClF2N6/c17-15-12(3-10(18)7-21-15)13-4-11(19)8-24(13)14-1-2-25-16(23-14)9(5-20)6-22-25/h1-3,6-7,11,13H,4,8H2/t11-,13+/m0/s1
InChIKeyUZQPIAOTXQCZIP-WCQYABFASA-N
MW360.76 g/mol
LogP3.08
Rot. Bonds2

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

5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 129148016) has the molecular formula C16H11ClF2N6 and a molecular weight of 360.76 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID129148016
Molecular FormulaC16H11ClF2N6
Molecular Weight360.76 g/mol
Exact Mass360.07
IUPAC Name5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3Cl)nc12
InChIInChI=1S/C16H11ClF2N6/c17-15-12(3-10(18)7-21-15)13-4-11(19)8-24(13)14-1-2-25-16(23-14)9(5-20)6-22-25/h1-3,6-7,11,13H,4,8H2/t11-,13+/m0/s1
InChIKeyUZQPIAOTXQCZIP-WCQYABFASA-N
XLogP3.08
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 129148016) is 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3Cl)nc12.
What is the InChIKey of 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is UZQPIAOTXQCZIP-WCQYABFASA-N. The full InChI is InChI=1S/C16H11ClF2N6/c17-15-12(3-10(18)7-21-15)13-4-11(19)8-24(13)14-1-2-25-16(23-14)9(5-20)6-22-25/h1-3,6-7,11,13H,4,8H2/t11-,13+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 360.76 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-(2-chloro-5-fluoro-3-pyridinyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 129148016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).