(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

C15H21F2N3O2 — CID 131689990

IUPAC(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)C2CC(F)(F)C2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C15H21F2N3O2/c1-19-9-10(8-18-19)5-12-13(22-2)3-4-20(12)14(21)11-6-15(16,17)7-11/h8-9,11-13H,3-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyYKGOEWCSYFJXBK-STQMWFEESA-N
MW313.35 g/mol
LogP1.62
Rot. Bonds4

About (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone

(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 131689990) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID131689990
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)C2CC(F)(F)C2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C15H21F2N3O2/c1-19-9-10(8-18-19)5-12-13(22-2)3-4-20(12)14(21)11-6-15(16,17)7-11/h8-9,11-13H,3-7H2,1-2H3/t12-,13-/m0/s1
InChIKeyYKGOEWCSYFJXBK-STQMWFEESA-N
XLogP1.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470668
[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 124820367
[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 97470266
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470666
[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131690005
1-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 124820733
4-[[(2S,3S)-3-methoxy-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470685
(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 97470675
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470721
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
5-fluoro-2-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 124815893

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 131689990) is (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is CO[C@H]1CCN(C(=O)C2CC(F)(F)C2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YKGOEWCSYFJXBK-STQMWFEESA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-19-9-10(8-18-19)5-12-13(22-2)3-4-20(12)14(21)11-6-15(16,17)7-11/h8-9,11-13H,3-7H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone?
(3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 313.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[(2S,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 131689990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).