1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol

C25H21F2N5O3 — CID 157021517

IUPAC1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol
SMILESCC(O)(O)c1ccc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2c1
InChIInChI=1S/C25H21F2N5O3/c1-25(33,34)14-4-7-19-21(11-14)35-24(29-19)17-13-28-32-10-8-22(30-23(17)32)31-9-2-3-20(31)16-12-15(26)5-6-18(16)27/h4-8,10-13,20,33-34H,2-3,9H2,1H3/t20-/m1/s1
InChIKeyXIAVKALFSWQNAZ-HXUWFJFHSA-N
MW477.47 g/mol
LogP4.31
Rot. Bonds4

About 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol

1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol (PubChem CID 157021517) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol.

Molecular Properties

Compound Name1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol
PubChem CID157021517
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol
SMILESCC(O)(O)c1ccc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2c1
InChIInChI=1S/C25H21F2N5O3/c1-25(33,34)14-4-7-19-21(11-14)35-24(29-19)17-13-28-32-10-8-22(30-23(17)32)31-9-2-3-20(31)16-12-15(26)5-6-18(16)27/h4-8,10-13,20,33-34H,2-3,9H2,1H3/t20-/m1/s1
InChIKeyXIAVKALFSWQNAZ-HXUWFJFHSA-N
XLogP4.31
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol with MolForge

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Related Compounds

6-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[1,3]dioxolo[4,5-f][1,3]benzoxazole
CID 162503184
(2S)-1-[[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156778143
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121395278
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-fluoro-2-methylpropyl)pyrazolo[1,5-a]pyrimidin-3-amine
CID 90788377
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(5,6-dimethoxy-1H-benzimidazol-2-yl)pyrazolo[1,5-a]pyrimidine
CID 146660757
1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 157021541
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol
CID 150870637
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
(E)-N-tert-butyl-3-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enamide
CID 121395239
(3S)-1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidin-3-ol
CID 121333491

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol?
The IUPAC name of 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol (CID 157021517) is 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol.
What is the SMILES notation for 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol?
The canonical SMILES for 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol is CC(O)(O)c1ccc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2c1.
What is the InChIKey of 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol?
The InChIKey is XIAVKALFSWQNAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-25(33,34)14-4-7-19-21(11-14)35-24(29-19)17-13-28-32-10-8-22(30-23(17)32)31-9-2-3-20(31)16-12-15(26)5-6-18(16)27/h4-8,10-13,20,33-34H,2-3,9H2,1H3/t20-/m1/s1.
What are the key properties of 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol?
1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol has a molecular weight of 477.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol is sourced from PubChem (CID 157021517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).