[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C21H21F2N5O2 — CID 67500908

IUPAC[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIInChI=1S/C21H21F2N5O2/c22-13-3-4-17(23)15(10-13)18-2-1-7-27(18)19-6-9-28-20(25-19)16(11-24-28)21(30)26-8-5-14(29)12-26/h3-4,6,9-11,14,18,29H,1-2,5,7-8,12H2/t14-,18-/m1/s1
InChIKeyDSYTUISCOWQTPC-RDTXWAMCSA-N
MW413.43 g/mol
LogP2.56
Rot. Bonds3

About [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 67500908) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID67500908
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
InChIInChI=1S/C21H21F2N5O2/c22-13-3-4-17(23)15(10-13)18-2-1-7-27(18)19-6-9-28-20(25-19)16(11-24-28)21(30)26-8-5-14(29)12-26/h3-4,6,9-11,14,18,29H,1-2,5,7-8,12H2/t14-,18-/m1/s1
InChIKeyDSYTUISCOWQTPC-RDTXWAMCSA-N
XLogP2.56
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 67500908) is [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1.
What is the InChIKey of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is DSYTUISCOWQTPC-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-13-3-4-17(23)15(10-13)18-2-1-7-27(18)19-6-9-28-20(25-19)16(11-24-28)21(30)26-8-5-14(29)12-26/h3-4,6,9-11,14,18,29H,1-2,5,7-8,12H2/t14-,18-/m1/s1.
What are the key properties of [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 413.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 67500908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).