5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine

C19H15F2IN6 — CID 138690076

IUPAC5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-n4cc(I)cn4)c3n2)c1
InChIInChI=1S/C19H15F2IN6/c20-12-3-4-15(21)14(8-12)16-2-1-6-26(16)18-5-7-27-19(25-18)17(10-24-27)28-11-13(22)9-23-28/h3-5,7-11,16H,1-2,6H2/t16-/m1/s1
InChIKeyMJSUPTUFRKOJNU-MRXNPFEDSA-N
MW492.27 g/mol
LogP4.14
Rot. Bonds3

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 138690076) has the molecular formula C19H15F2IN6 and a molecular weight of 492.27 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID138690076
Molecular FormulaC19H15F2IN6
Molecular Weight492.27 g/mol
Exact Mass492.04
IUPAC Name5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-n4cc(I)cn4)c3n2)c1
InChIInChI=1S/C19H15F2IN6/c20-12-3-4-15(21)14(8-12)16-2-1-6-26(16)18-5-7-27-19(25-18)17(10-24-27)28-11-13(22)9-23-28/h3-5,7-11,16H,1-2,6H2/t16-/m1/s1
InChIKeyMJSUPTUFRKOJNU-MRXNPFEDSA-N
XLogP4.14
TPSA51.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-ethylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
CID 170223234
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CID 166802386
1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
CID 166802187
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
CID 148730067
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(5-methylthiophen-3-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 170223732
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CID 121333491
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-fluoro-2-methylpropyl)pyrazolo[1,5-a]pyrimidin-3-amine
CID 90788377
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CID 140663095
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine (CID 138690076) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine is Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-n4cc(I)cn4)c3n2)c1.
What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is MJSUPTUFRKOJNU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F2IN6/c20-12-3-4-15(21)14(8-12)16-2-1-6-26(16)18-5-7-27-19(25-18)17(10-24-27)28-11-13(22)9-23-28/h3-5,7-11,16H,1-2,6H2/t16-/m1/s1.
What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine?
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 492.27 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 138690076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).