[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine

C21H20F2N6S — CID 135353524

IUPAC[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CC(F)(F)CN1Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H20F2N6S/c22-21(23)9-15(10-24)28(13-21)12-14-3-5-25-18(8-14)16-11-26-29-6-4-17(27-20(16)29)19-2-1-7-30-19/h1-8,11,15H,9-10,12-13,24H2/t15-/m0/s1
InChIKeyOIVWUZIJIGEQKO-HNNXBMFYSA-N
MW426.50 g/mol
LogP3.69
Rot. Bonds5

About [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine

[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine (PubChem CID 135353524) has the molecular formula C21H20F2N6S and a molecular weight of 426.50 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine
PubChem CID135353524
Molecular FormulaC21H20F2N6S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CC(F)(F)CN1Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C21H20F2N6S/c22-21(23)9-15(10-24)28(13-21)12-14-3-5-25-18(8-14)16-11-26-29-6-4-17(27-20(16)29)19-2-1-7-30-19/h1-8,11,15H,9-10,12-13,24H2/t15-/m0/s1
InChIKeyOIVWUZIJIGEQKO-HNNXBMFYSA-N
XLogP3.69
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine (CID 135353524) is [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine is NC[C@@H]1CC(F)(F)CN1Cc1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine?
The InChIKey is OIVWUZIJIGEQKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F2N6S/c22-21(23)9-15(10-24)28(13-21)12-14-3-5-25-18(8-14)16-11-26-29-6-4-17(27-20(16)29)19-2-1-7-30-19/h1-8,11,15H,9-10,12-13,24H2/t15-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine?
[(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine has a molecular weight of 426.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-1-[[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 135353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).