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

C19H17F4N7O2 — CID 170680073

IUPAC2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]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)cnc1OC(F)(F)F
InChIInChI=1S/C19H17F4N7O2/c1-9(11-6-10(20)7-24-16(11)32-19(21,22)23)26-13-4-5-30-15(27-13)12(8-25-30)14-28-17(31)18(2,3)29-14/h4-9H,1-3H3,(H,26,27)(H,28,29,31)/t9-/m1/s1
InChIKeyLTPMGUPHSVPNRT-SECBINFHSA-N
MW451.38 g/mol
LogP2.99
Rot. Bonds5

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

2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (PubChem CID 170680073) has the molecular formula C19H17F4N7O2 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]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)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
PubChem CID170680073
Molecular FormulaC19H17F4N7O2
Molecular Weight451.38 g/mol
Exact Mass451.14
IUPAC Name2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]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)cnc1OC(F)(F)F
InChIInChI=1S/C19H17F4N7O2/c1-9(11-6-10(20)7-24-16(11)32-19(21,22)23)26-13-4-5-30-15(27-13)12(8-25-30)14-28-17(31)18(2,3)29-14/h4-9H,1-3H3,(H,26,27)(H,28,29,31)/t9-/m1/s1
InChIKeyLTPMGUPHSVPNRT-SECBINFHSA-N
XLogP2.99
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]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)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (CID 170680073) is 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]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)-3-pyridinyl]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)-3-pyridinyl]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)cnc1OC(F)(F)F.
What is the InChIKey of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The InChIKey is LTPMGUPHSVPNRT-SECBINFHSA-N. The full InChI is InChI=1S/C19H17F4N7O2/c1-9(11-6-10(20)7-24-16(11)32-19(21,22)23)26-13-4-5-30-15(27-13)12(8-25-30)14-28-17(31)18(2,3)29-14/h4-9H,1-3H3,(H,26,27)(H,28,29,31)/t9-/m1/s1.
What are the key properties of 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one has a molecular weight of 451.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R)-1-[5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one is sourced from PubChem (CID 170680073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).