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

C40H46F6N12O6 — CID 172989164

IUPAC5-[[(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
SMILESCOC(C)(C)OC.C[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C19H19F3N6O2.C16H15F3N6O2.C5H12O2/c1-10(12-8-11(20)4-5-14(12)29-18(21)22)24-15-6-7-28-17(25-15)13(9-23-28)16-26-19(2,3)30-27-16;1-8(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;1-5(2,6-3)7-4/h4-10,18H,1-3H3,(H,24,25)(H,26,27);2-8,16,26H,1H3,(H2,20,24)(H,22,23);1-4H3/t10-;8-;/m11./s1
InChIKeyLYVFJPKAQCNWMS-VIVUCUBUSA-N
MW904.87 g/mol
LogP7.41
Rot. Bonds14

About 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

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 (PubChem CID 172989164) has the molecular formula C40H46F6N12O6 and a molecular weight of 904.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID172989164
Molecular FormulaC40H46F6N12O6
Molecular Weight904.87 g/mol
Exact Mass904.36
IUPAC Name5-[[(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
SMILESCOC(C)(C)OC.C[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C19H19F3N6O2.C16H15F3N6O2.C5H12O2/c1-10(12-8-11(20)4-5-14(12)29-18(21)22)24-15-6-7-28-17(25-15)13(9-23-28)16-26-19(2,3)30-27-16;1-8(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;1-5(2,6-3)7-4/h4-10,18H,1-3H3,(H,24,25)(H,26,27);2-8,16,26H,1H3,(H2,20,24)(H,22,23);1-4H3/t10-;8-;/m11./s1
InChIKeyLYVFJPKAQCNWMS-VIVUCUBUSA-N
XLogP7.41
TPSA213.59 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.87
LogP ≤ 57.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
CID 155279094
N-[1-(4-chloro-5-fluoro-2-methoxyphenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 166996972
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164710778
N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(5R)-5-methyl-5-pyridin-2-yl-2H-1,2,4-oxadiazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(5S)-5-methyl-5-pyridin-2-yl-2H-1,2,4-oxadiazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164971596
2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
CID 170680071
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
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-(7-fluoroquinoxalin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 166996871
3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole
CID 164710816
[3-[5-[1-(5-fluoro-2-methoxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-pyrrolidin-1-ylmethanone
CID 166996618
2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279138
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(2-ethoxy-5-fluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(2-ethyl-5-fluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(4-fluoro-1-methoxynaphthalen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(3-fluoronaphthalen-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(5-fluoro-2-propan-2-yloxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-(1-oxa-2,4-diazaspiro[4.5]dec-3-en-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165102789

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)OC.C[C@@H](Nc1ccn2ncc(/C(N)=N/O)c2n1)c1cc(F)ccc1OC(F)F.C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)ON3)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;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?
The InChIKey is LYVFJPKAQCNWMS-VIVUCUBUSA-N. The full InChI is InChI=1S/C19H19F3N6O2.C16H15F3N6O2.C5H12O2/c1-10(12-8-11(20)4-5-14(12)29-18(21)22)24-15-6-7-28-17(25-15)13(9-23-28)16-26-19(2,3)30-27-16;1-8(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;1-5(2,6-3)7-4/h4-10,18H,1-3H3,(H,24,25)(H,26,27);2-8,16,26H,1H3,(H2,20,24)(H,22,23);1-4H3/t10-;8-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 904.87 g/mol, XLogP of 7.41, 14 rotatable bonds, 5 hydrogen bond donors, and 17 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;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 is sourced from PubChem (CID 172989164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).