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

C25H20F3N5O2 — CID 150432627

IUPAC1-[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
SMILESCC(O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C25H20F3N5O2/c1-13(34)15-10-20-22(11-19(15)28)35-25(30-20)17-12-29-33-8-6-23(31-24(17)33)32-7-2-3-21(32)16-9-14(26)4-5-18(16)27/h4-6,8-13,21,34H,2-3,7H2,1H3/t13?,21-/m1/s1
InChIKeyHKCDIKWOBBMJHU-QUXALOBESA-N
MW479.46 g/mol
LogP5.35
Rot. Bonds4

About 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

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 (PubChem CID 150432627) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID150432627
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name1-[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
SMILESCC(O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C25H20F3N5O2/c1-13(34)15-10-20-22(11-19(15)28)35-25(30-20)17-12-29-33-8-6-23(31-24(17)33)32-7-2-3-21(32)16-9-14(26)4-5-18(16)27/h4-6,8-13,21,34H,2-3,7H2,1H3/t13?,21-/m1/s1
InChIKeyHKCDIKWOBBMJHU-QUXALOBESA-N
XLogP5.35
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-6-fluoro-1,3-benzoxazol-5-yl]ethanol?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)c1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F.
What is the InChIKey of 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?
The InChIKey is HKCDIKWOBBMJHU-QUXALOBESA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-13(34)15-10-20-22(11-19(15)28)35-25(30-20)17-12-29-33-8-6-23(31-24(17)33)32-7-2-3-21(32)16-9-14(26)4-5-18(16)27/h4-6,8-13,21,34H,2-3,7H2,1H3/t13?,21-/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]-6-fluoro-1,3-benzoxazol-5-yl]ethanol?
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 has a molecular weight of 479.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-6-fluoro-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 150432627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).