(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C17H14F2N4O2 — CID 129350072

IUPAC(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2n[nH]nc12)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H14F2N4O2/c18-10-3-1-2-9(4-10)15-7-12(24)8-23(15)17(25)13-5-11(19)6-14-16(13)21-22-20-14/h1-6,12,15,24H,7-8H2,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyIARPCZJTVRHADX-DOMZBBRYSA-N
MW344.32 g/mol
LogP2.18
Rot. Bonds2

About (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 129350072) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID129350072
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)cc2n[nH]nc12)N1C[C@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H14F2N4O2/c18-10-3-1-2-9(4-10)15-7-12(24)8-23(15)17(25)13-5-11(19)6-14-16(13)21-22-20-14/h1-6,12,15,24H,7-8H2,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyIARPCZJTVRHADX-DOMZBBRYSA-N
XLogP2.18
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100720804
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129481566
(3-chloro-4-pyridinyl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481674
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481641
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 129352310
(3,5-difluoro-2-pyridinyl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481410
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346282
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652964
5-[2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 128964172
[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652978
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129480656
(6-fluoro-1H-benzimidazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352241

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 129350072) is (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(F)cc2n[nH]nc12)N1C[C@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is IARPCZJTVRHADX-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c18-10-3-1-2-9(4-10)15-7-12(24)8-23(15)17(25)13-5-11(19)6-14-16(13)21-22-20-14/h1-6,12,15,24H,7-8H2,(H,20,21,22)/t12-,15+/m1/s1.
What are the key properties of (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 344.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 129350072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).