1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone

C21H18F2N6O — CID 166802187

IUPAC1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C21H18F2N6O/c1-13(30)14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23/h4-6,8-12,18H,2-3,7H2,1H3/t18-/m0/s1
InChIKeyYAQRMLFNKOAITD-SFHVURJKSA-N
MW408.41 g/mol
LogP3.74
Rot. Bonds4

About 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone

1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone (PubChem CID 166802187) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
PubChem CID166802187
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)c1
InChIInChI=1S/C21H18F2N6O/c1-13(30)14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23/h4-6,8-12,18H,2-3,7H2,1H3/t18-/m0/s1
InChIKeyYAQRMLFNKOAITD-SFHVURJKSA-N
XLogP3.74
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-iodopyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
CID 138690076
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-ethylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
CID 170223234
2-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanol
CID 166802386
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(5-methylthiophen-3-yl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine
CID 170223732
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(4-thiophen-3-ylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidine
CID 148730067
(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
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]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
(E)-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-propan-2-ylprop-2-enamide
CID 121394892
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone (CID 166802187) is 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)c1.
What is the InChIKey of 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone?
The InChIKey is YAQRMLFNKOAITD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-13(30)14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23/h4-6,8-12,18H,2-3,7H2,1H3/t18-/m0/s1.
What are the key properties of 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone?
1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone has a molecular weight of 408.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 166802187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).