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

C20H16F5N7O2 — CID 157021541

IUPAC1-[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
SMILESOC(O)(c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1)C(F)(F)F
InChIInChI=1S/C20H16F5N7O2/c21-10-3-4-13(22)11(8-10)14-2-1-6-31(14)15-5-7-32-17(27-15)12(9-26-32)16-28-18(30-29-16)19(33,34)20(23,24)25/h3-5,7-9,14,33-34H,1-2,6H2,(H,28,29,30)/t14-/m1/s1
InChIKeyCXSXFHYSTPDROE-CQSZACIVSA-N
MW481.39 g/mol
LogP2.83
Rot. Bonds4

About 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

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 (PubChem CID 157021541) has the molecular formula C20H16F5N7O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157021541
Molecular FormulaC20H16F5N7O2
Molecular Weight481.39 g/mol
Exact Mass481.13
IUPAC Name1-[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
SMILESOC(O)(c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1)C(F)(F)F
InChIInChI=1S/C20H16F5N7O2/c21-10-3-4-13(22)11(8-10)14-2-1-6-31(14)15-5-7-32-17(27-15)12(9-26-32)16-28-18(30-29-16)19(33,34)20(23,24)25/h3-5,7-9,14,33-34H,1-2,6H2,(H,28,29,30)/t14-/m1/s1
InChIKeyCXSXFHYSTPDROE-CQSZACIVSA-N
XLogP2.83
TPSA115.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC(O)(c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CXSXFHYSTPDROE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16F5N7O2/c21-10-3-4-13(22)11(8-10)14-2-1-6-31(14)15-5-7-32-17(27-15)12(9-26-32)16-28-18(30-29-16)19(33,34)20(23,24)25/h3-5,7-9,14,33-34H,1-2,6H2,(H,28,29,30)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157021541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).