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

C18H15F2N5 — CID 129148028

IUPAC5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C#N)c3n2)c1
InChIInChI=1S/C18H15F2N5/c1-11-4-12(6-14(19)5-11)16-7-15(20)10-24(16)17-2-3-25-18(23-17)13(8-21)9-22-25/h2-6,9,15-16H,7,10H2,1H3/t15-,16+/m0/s1
InChIKeyXOTDIDJQMNUZNY-JKSUJKDBSA-N
MW339.35 g/mol
LogP3.34
Rot. Bonds2

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

5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 129148028) has the molecular formula C18H15F2N5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID129148028
Molecular FormulaC18H15F2N5
Molecular Weight339.35 g/mol
Exact Mass339.13
IUPAC Name5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C#N)c3n2)c1
InChIInChI=1S/C18H15F2N5/c1-11-4-12(6-14(19)5-11)16-7-15(20)10-24(16)17-2-3-25-18(23-17)13(8-21)9-22-25/h2-6,9,15-16H,7,10H2,1H3/t15-,16+/m0/s1
InChIKeyXOTDIDJQMNUZNY-JKSUJKDBSA-N
XLogP3.34
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 129148028) is 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C#N)c3n2)c1.
What is the InChIKey of 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is XOTDIDJQMNUZNY-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15F2N5/c1-11-4-12(6-14(19)5-11)16-7-15(20)10-24(16)17-2-3-25-18(23-17)13(8-21)9-22-25/h2-6,9,15-16H,7,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 129148028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).