N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide

C18H15FN6O — CID 122590430

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccn4nccc4n3)cc2F)C1
InChIInChI=1S/C18H15FN6O/c19-15-9-12(16-5-8-25-17(23-16)3-6-21-25)1-2-14(15)18(26)22-13-4-7-24(10-13)11-20/h1-3,5-6,8-9,13H,4,7,10H2,(H,22,26)/t13-/m1/s1
InChIKeyCTCNTIVYWMNJFU-CYBMUJFWSA-N
MW350.36 g/mol
LogP1.82
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide (PubChem CID 122590430) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide
PubChem CID122590430
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccn4nccc4n3)cc2F)C1
InChIInChI=1S/C18H15FN6O/c19-15-9-12(16-5-8-25-17(23-16)3-6-21-25)1-2-14(15)18(26)22-13-4-7-24(10-13)11-20/h1-3,5-6,8-9,13H,4,7,10H2,(H,22,26)/t13-/m1/s1
InChIKeyCTCNTIVYWMNJFU-CYBMUJFWSA-N
XLogP1.82
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide (CID 122590430) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide is N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccn4nccc4n3)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide?
The InChIKey is CTCNTIVYWMNJFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15FN6O/c19-15-9-12(16-5-8-25-17(23-16)3-6-21-25)1-2-14(15)18(26)22-13-4-7-24(10-13)11-20/h1-3,5-6,8-9,13H,4,7,10H2,(H,22,26)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide has a molecular weight of 350.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-ylbenzamide is sourced from PubChem (CID 122590430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).