5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H14F3N5 — CID 164710817

IUPAC5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC[C@@H](Nc1ccn2ncc(C#N)c2n1)c1cc(F)ccc1C(C)(F)F
InChIInChI=1S/C17H14F3N5/c1-10(13-7-12(18)3-4-14(13)17(2,19)20)23-15-5-6-25-16(24-15)11(8-21)9-22-25/h3-7,9-10H,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeySFPCGISTDIDNHD-SNVBAGLBSA-N
MW345.33 g/mol
LogP4.02
Rot. Bonds4

About 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 164710817) has the molecular formula C17H14F3N5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID164710817
Molecular FormulaC17H14F3N5
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC[C@@H](Nc1ccn2ncc(C#N)c2n1)c1cc(F)ccc1C(C)(F)F
InChIInChI=1S/C17H14F3N5/c1-10(13-7-12(18)3-4-14(13)17(2,19)20)23-15-5-6-25-16(24-15)11(8-21)9-22-25/h3-7,9-10H,1-2H3,(H,23,24)/t10-/m1/s1
InChIKeySFPCGISTDIDNHD-SNVBAGLBSA-N
XLogP4.02
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
6-fluoro-5-[[(1R)-1-[5-fluoro-2-(trideuteriomethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 164710724
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 153354149
5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
CID 175921425
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 175003528
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
3-(5,5-dimethyl-1,2-dihydro-1,2,4-triazol-3-yl)-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164710807
5-[1-(2,5-difluorophenyl)ethylamino]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063341
3-(4,5-dihydro-1H-pyrazol-4-yl)-N-[1-[5-fluoro-2-(2-fluoroethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 155135700

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 164710817) is 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is C[C@@H](Nc1ccn2ncc(C#N)c2n1)c1cc(F)ccc1C(C)(F)F.
What is the InChIKey of 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SFPCGISTDIDNHD-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14F3N5/c1-10(13-7-12(18)3-4-14(13)17(2,19)20)23-15-5-6-25-16(24-15)11(8-21)9-22-25/h3-7,9-10H,1-2H3,(H,23,24)/t10-/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 345.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 164710817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).