[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

C24H18F3N5O2 — CID 146626947

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
SMILESOCc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C24H18F3N5O2/c25-14-3-4-17(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/h3-5,7-11,20,33H,1-2,6,12H2/t20-/m1/s1
InChIKeyNTCATQIWZXTUOO-HXUWFJFHSA-N
MW465.44 g/mol
LogP4.79
Rot. Bonds4

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

[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 (PubChem CID 146626947) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 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.

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
PubChem CID146626947
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
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
SMILESOCc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc2cc1F
InChIInChI=1S/C24H18F3N5O2/c25-14-3-4-17(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/h3-5,7-11,20,33H,1-2,6,12H2/t20-/m1/s1
InChIKeyNTCATQIWZXTUOO-HXUWFJFHSA-N
XLogP4.79
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 139232752
CID 56758574
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CID 23381179
CID 23381179
CID 42599607
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CID 66881838
CID 66881838
CID 68905113
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CID 118144781
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CID 121472010
CID 121472010

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?
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 (CID 146626947) 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.
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?
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 is 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?
The InChIKey is NTCATQIWZXTUOO-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c25-14-3-4-17(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/h3-5,7-11,20,33H,1-2,6,12H2/t20-/m1/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?
[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 has a molecular weight of 465.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 146626947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).