N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F2N5O3S — CID 56945038

IUPACN-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H21F2N5O3S/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-4-6-28-20(26-19)17(10-24-28)21(29)25-16-5-7-32(30,31)12-16/h1-4,6,8,10,15-16,18H,5,7,9,11-12H2,(H,25,29)/t15-,16?,18+/m0/s1
InChIKeyWALZMCXBSBJFJO-NANQTSIFSA-N
MW461.49 g/mol
LogP2.07
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 56945038) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID56945038
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H21F2N5O3S/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-4-6-28-20(26-19)17(10-24-28)21(29)25-16-5-7-32(30,31)12-16/h1-4,6,8,10,15-16,18H,5,7,9,11-12H2,(H,25,29)/t15-,16?,18+/m0/s1
InChIKeyWALZMCXBSBJFJO-NANQTSIFSA-N
XLogP2.07
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 56945038) is N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WALZMCXBSBJFJO-NANQTSIFSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-4-6-28-20(26-19)17(10-24-28)21(29)25-16-5-7-32(30,31)12-16/h1-4,6,8,10,15-16,18H,5,7,9,11-12H2,(H,25,29)/t15-,16?,18+/m0/s1.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56945038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).