5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21F3N6O2 — CID 56943889

IUPAC5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)NC(=O)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H21F3N6O2/c1-12(2)26-20(32)28-19(31)15-10-25-30-7-6-17(27-18(15)30)29-11-21(23,24)9-16(29)13-4-3-5-14(22)8-13/h3-8,10,12,16H,9,11H2,1-2H3,(H2,26,28,31,32)/t16-/m1/s1
InChIKeyVFNYFHZDAQZZIE-MRXNPFEDSA-N
MW446.43 g/mol
LogP3.30
Rot. Bonds4

About 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 56943889) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID56943889
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)NC(=O)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12
InChIInChI=1S/C21H21F3N6O2/c1-12(2)26-20(32)28-19(31)15-10-25-30-7-6-17(27-18(15)30)29-11-21(23,24)9-16(29)13-4-3-5-14(22)8-13/h3-8,10,12,16H,9,11H2,1-2H3,(H2,26,28,31,32)/t16-/m1/s1
InChIKeyVFNYFHZDAQZZIE-MRXNPFEDSA-N
XLogP3.30
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]carbamate
CID 56944663
N-tert-butyl-5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500241
5-[4-fluoro-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123732955
5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56944950
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67502090
5-[(2R)-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500608
5-[(2R)-4,4-difluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137813
[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 56943983
5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methylcyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501208
2-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methoxypyrimidin-5-amine
CID 146388285
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
CID 67329531
N-[5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylpyridine-3-carboxamide
CID 141332067

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 56943889) is 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)NC(=O)NC(=O)c1cnn2ccc(N3CC(F)(F)C[C@@H]3c3cccc(F)c3)nc12.
What is the InChIKey of 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VFNYFHZDAQZZIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12(2)26-20(32)28-19(31)15-10-25-30-7-6-17(27-18(15)30)29-11-21(23,24)9-16(29)13-4-3-5-14(22)8-13/h3-8,10,12,16H,9,11H2,1-2H3,(H2,26,28,31,32)/t16-/m1/s1.
What are the key properties of 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(propan-2-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56943889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).