5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

C16H15F3N6O2 — CID 155279094

IUPAC5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESC[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C16H15F3N6O2/c1-8(10-6-9(17)2-3-12(10)27-16(18)19)22-13-4-5-25-15(23-13)11(7-21-25)14(20)24-26/h2-8,16,26H,1H3,(H2,20,24)(H,22,23)/t8-/m1/s1
InChIKeyWZEDOIZQDZSJOM-MRVPVSSYSA-N
MW380.33 g/mol
LogP2.74
Rot. Bonds6

About 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (PubChem CID 155279094) has the molecular formula C16H15F3N6O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.

Molecular Properties

Compound Name5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
PubChem CID155279094
Molecular FormulaC16H15F3N6O2
Molecular Weight380.33 g/mol
Exact Mass380.12
IUPAC Name5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESC[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C16H15F3N6O2/c1-8(10-6-9(17)2-3-12(10)27-16(18)19)22-13-4-5-25-15(23-13)11(7-21-25)14(20)24-26/h2-8,16,26H,1H3,(H2,20,24)(H,22,23)/t8-/m1/s1
InChIKeyWZEDOIZQDZSJOM-MRVPVSSYSA-N
XLogP2.74
TPSA110.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;2,2-dimethoxypropane
CID 172989164
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279138
N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
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
ethyl 5-[[(1R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151641092
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 166507165
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The IUPAC name of 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (CID 155279094) is 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.
What is the SMILES notation for 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The canonical SMILES for 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is C[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F.
What is the InChIKey of 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The InChIKey is WZEDOIZQDZSJOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H15F3N6O2/c1-8(10-6-9(17)2-3-12(10)27-16(18)19)22-13-4-5-25-15(23-13)11(7-21-25)14(20)24-26/h2-8,16,26H,1H3,(H2,20,24)(H,22,23)/t8-/m1/s1.
What are the key properties of 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide has a molecular weight of 380.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is sourced from PubChem (CID 155279094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).