[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane

C54H48F6N10O6 — CID 163668110

IUPAC[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F.OCc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C25H18F3N5O3.C24H18F3N5O2.C4H8O.CH4/c1-35-25(34)15-10-19-21(11-18(15)28)36-24(30-19)16-12-29-33-8-6-22(31-23(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27;25-14-3-4-17(26)15(9-14)20-2-1-6-31(20)22-5-7-32-23(30-22)16(11-28-32)24-29-19-8-13(12-33)18(27)10-21(19)34-24;1-2-4-5-3-1;/h4-6,8-12,20H,2-3,7H2,1H3;3-5,7-11,20,33H,1-2,6,12H2;1-4H2;1H4/t2*20-;;/m11../s1
InChIKeyJAEUHYSGYJTROS-LUJQOLPWSA-N
MW1047.03 g/mol
LogP11.30
Rot. Bonds8

About [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane

[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane (PubChem CID 163668110) has the molecular formula C54H48F6N10O6 and a molecular weight of 1047.03 g/mol. Its IUPAC name is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane.

Molecular Properties

Compound Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane
PubChem CID163668110
Molecular FormulaC54H48F6N10O6
Molecular Weight1047.03 g/mol
Exact Mass1046.37
IUPAC Name[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F.OCc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C25H18F3N5O3.C24H18F3N5O2.C4H8O.CH4/c1-35-25(34)15-10-19-21(11-18(15)28)36-24(30-19)16-12-29-33-8-6-22(31-23(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27;25-14-3-4-17(26)15(9-14)20-2-1-6-31(20)22-5-7-32-23(30-22)16(11-28-32)24-29-19-8-13(12-33)18(27)10-21(19)34-24;1-2-4-5-3-1;/h4-6,8-12,20H,2-3,7H2,1H3;3-5,7-11,20,33H,1-2,6,12H2;1-4H2;1H4/t2*20-;;/m11../s1
InChIKeyJAEUHYSGYJTROS-LUJQOLPWSA-N
XLogP11.30
TPSA174.68 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.03
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane with MolForge

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Related Compounds

(3R)-1-[[7-cyano-2-[3-[3-[8-cyano-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146738
US12187713, Example 305
CID 155038140
1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]-N-[(3R)-piperidin-3-yl]pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 118623965
4-[[1-[3-[Methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
CID 135330745
Tert-butyl 4-[[1-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 142428821
4-[[4-Cyano-5-(difluoromethyl)-2-[3-[methyl-(2-methyl-[1,3]oxazolo[4,5-b]pyridin-6-yl)carbamoyl]phenyl]pyrazol-3-yl]methoxy]benzoic acid
CID 146503928
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol
CID 146626947
[2-[5-[2-(2,5-Difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol
CID 146660753
6-(difluoromethoxy)-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-methyl-1,3-benzoxazole
CID 149975423
1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]ethanol
CID 150432627
methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate
CID 151954345
methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate
CID 152038518

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane?
The IUPAC name of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane (CID 163668110) is [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane.
What is the SMILES notation for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane?
The canonical SMILES for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F.OCc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F.
What is the InChIKey of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane?
The InChIKey is JAEUHYSGYJTROS-LUJQOLPWSA-N. The full InChI is InChI=1S/C25H18F3N5O3.C24H18F3N5O2.C4H8O.CH4/c1-35-25(34)15-10-19-21(11-18(15)28)36-24(30-19)16-12-29-33-8-6-22(31-23(16)33)32-7-2-3-20(32)14-9-13(26)4-5-17(14)27;25-14-3-4-17(26)15(9-14)20-2-1-6-31(20)22-5-7-32-23(30-22)16(11-28-32)24-29-19-8-13(12-33)18(27)10-21(19)34-24;1-2-4-5-3-1;/h4-6,8-12,20H,2-3,7H2,1H3;3-5,7-11,20,33H,1-2,6,12H2;1-4H2;1H4/t2*20-;;/m11../s1.
What are the key properties of [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane?
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane has a molecular weight of 1047.03 g/mol, XLogP of 11.30, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazol-5-yl]methanol;methane;methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-fluoro-1,3-benzoxazole-5-carboxylate;oxolane is sourced from PubChem (CID 163668110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).