3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

C17H21FN4O2 — CID 128985133

IUPAC3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O2/c1-11-19-17(21-20-11)15-9-14(24-2)10-22(15)16(23)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,14-15H,5,8-10H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySXBKATDYBOHZRR-CABCVRRESA-N
MW332.38 g/mol
LogP2.17
Rot. Bonds5

About 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 128985133) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID128985133
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H21FN4O2/c1-11-19-17(21-20-11)15-9-14(24-2)10-22(15)16(23)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,14-15H,5,8-10H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySXBKATDYBOHZRR-CABCVRRESA-N
XLogP2.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 128985134
(3-cyclopropyl-1,2-oxazol-5-yl)-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128985363
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982694
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
1-[(2R)-2-(4-amino-2-methylpyrido[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837288
3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 125022280
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
2-ethyl-4-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-6-methylpyrimidine
CID 128975809

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 128985133) is 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(C(=O)CCc2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SXBKATDYBOHZRR-CABCVRRESA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11-19-17(21-20-11)15-9-14(24-2)10-22(15)16(23)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,14-15H,5,8-10H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 332.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 128985133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).