5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H16F2N6O — CID 66695557

IUPAC5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(N)cc(F)c3)nc12
InChIInChI=1S/C17H16F2N6O/c18-10-3-9(4-12(20)5-10)14-6-11(19)8-24(14)15-1-2-25-17(23-15)13(7-22-25)16(21)26/h1-5,7,11,14H,6,8,20H2,(H2,21,26)/t11-,14+/m0/s1
InChIKeyNCGQQIFDCXTQHF-SMDDNHRTSA-N
MW358.35 g/mol
LogP1.84
Rot. Bonds3

About 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66695557) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66695557
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(N)cc(F)c3)nc12
InChIInChI=1S/C17H16F2N6O/c18-10-3-9(4-12(20)5-10)14-6-11(19)8-24(14)15-1-2-25-17(23-15)13(7-22-25)16(21)26/h1-5,7,11,14H,6,8,20H2,(H2,21,26)/t11-,14+/m0/s1
InChIKeyNCGQQIFDCXTQHF-SMDDNHRTSA-N
XLogP1.84
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66695557) is 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(N)cc(F)c3)nc12.
What is the InChIKey of 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NCGQQIFDCXTQHF-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H16F2N6O/c18-10-3-9(4-12(20)5-10)14-6-11(19)8-24(14)15-1-2-25-17(23-15)13(7-22-25)16(21)26/h1-5,7,11,14H,6,8,20H2,(H2,21,26)/t11-,14+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66695557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).