[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C21H21F2N5O2 — CID 56943983

IUPAC[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C21H21F2N5O2/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-5-7-28-20(25-19)17(10-24-28)21(30)26-6-4-16(29)12-26/h1-3,5,7-8,10,15-16,18,29H,4,6,9,11-12H2/t15-,16-,18+/m0/s1
InChIKeyRTVGCTWYLZLUOY-XYJFISCASA-N
MW413.43 g/mol
LogP2.36
Rot. Bonds3

About [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 56943983) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID56943983
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C21H21F2N5O2/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-5-7-28-20(25-19)17(10-24-28)21(30)26-6-4-16(29)12-26/h1-3,5,7-8,10,15-16,18,29H,4,6,9,11-12H2/t15-,16-,18+/m0/s1
InChIKeyRTVGCTWYLZLUOY-XYJFISCASA-N
XLogP2.36
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56944950
5-[(2R,4S)-2-(3-amino-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66695557
ethyl 5-[4-acetyloxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 77197170
N-[4-(1-acetylpiperidin-4-yl)phenyl]-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166846282
5-[4-fluoro-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123732955
ethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 77197107
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166846487
N-tert-butyl-5-[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 72672980
[5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 67500802
N-tert-butylsulfonyl-4-fluoro-5-[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 78127949
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
CID 67329531
5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129148028

Frequently Asked Questions

What is the IUPAC name of [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cccc(F)c3)nc12)N1CC[C@H](O)C1.
What is the InChIKey of [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is RTVGCTWYLZLUOY-XYJFISCASA-N. The full InChI is InChI=1S/C21H21F2N5O2/c22-14-3-1-2-13(8-14)18-9-15(23)11-27(18)19-5-7-28-20(25-19)17(10-24-28)21(30)26-6-4-16(29)12-26/h1-3,5,7-8,10,15-16,18,29H,4,6,9,11-12H2/t15-,16-,18+/m0/s1.
What are the key properties of [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 413.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 56943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).