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

C19H17F3N6O — CID 170680035

IUPAC4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)cc(F)c1F
InChIInChI=1S/C19H17F3N6O/c1-9(11-6-10(20)7-13(21)15(11)22)24-14-4-5-28-17(25-14)12(8-23-28)16-26-18(29)19(2,3)27-16/h4-9H,1-3H3,(H,24,25)(H,26,27,29)/t9-/m1/s1
InChIKeyVUXOIOWPYAOXLO-SECBINFHSA-N
MW402.38 g/mol
LogP2.97
Rot. Bonds4

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

4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one (PubChem CID 170680035) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one.

Molecular Properties

Compound Name4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one
PubChem CID170680035
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one
SMILESC[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)cc(F)c1F
InChIInChI=1S/C19H17F3N6O/c1-9(11-6-10(20)7-13(21)15(11)22)24-14-4-5-28-17(25-14)12(8-23-28)16-26-18(29)19(2,3)27-16/h4-9H,1-3H3,(H,24,25)(H,26,27,29)/t9-/m1/s1
InChIKeyVUXOIOWPYAOXLO-SECBINFHSA-N
XLogP2.97
TPSA83.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one?
The IUPAC name of 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one (CID 170680035) is 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one.
What is the SMILES notation for 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one?
The canonical SMILES for 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one is C[C@@H](Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1)c1cc(F)cc(F)c1F.
What is the InChIKey of 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one?
The InChIKey is VUXOIOWPYAOXLO-SECBINFHSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-9(11-6-10(20)7-13(21)15(11)22)24-14-4-5-28-17(25-14)12(8-23-28)16-26-18(29)19(2,3)27-16/h4-9H,1-3H3,(H,24,25)(H,26,27,29)/t9-/m1/s1.
What are the key properties of 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one?
4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one has a molecular weight of 402.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[5-[[(1R)-1-(2,3,5-trifluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-imidazol-5-one is sourced from PubChem (CID 170680035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).