2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one

C20H18F4N6O2 — CID 170680065

IUPAC2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C20H18F4N6O2/c1-10(12-8-11(21)4-5-14(12)32-20(22,23)24)26-15-6-7-30-17(27-15)13(9-25-30)16-28-18(31)19(2,3)29-16/h4-10H,1-3H3,(H,26,27)(H,28,29,31)/t10-/m1/s1
InChIKeyQRMNFHGVKRGQBQ-SNVBAGLBSA-N
MW450.40 g/mol
LogP3.60
Rot. Bonds5

About 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one

2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (PubChem CID 170680065) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
PubChem CID170680065
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C20H18F4N6O2/c1-10(12-8-11(21)4-5-14(12)32-20(22,23)24)26-15-6-7-30-17(27-15)13(9-25-30)16-28-18(31)19(2,3)29-16/h4-10H,1-3H3,(H,26,27)(H,28,29,31)/t10-/m1/s1
InChIKeyQRMNFHGVKRGQBQ-SNVBAGLBSA-N
XLogP3.60
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The IUPAC name of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (CID 170680065) is 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one.
What is the SMILES notation for 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The canonical SMILES for 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one is C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)ccc1OC(F)(F)F.
What is the InChIKey of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The InChIKey is QRMNFHGVKRGQBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-10(12-8-11(21)4-5-14(12)32-20(22,23)24)26-15-6-7-30-17(27-15)13(9-25-30)16-28-18(31)19(2,3)29-16/h4-10H,1-3H3,(H,26,27)(H,28,29,31)/t10-/m1/s1.
What are the key properties of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one has a molecular weight of 450.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one is sourced from PubChem (CID 170680065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).