[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone

C26H33F3N4O — CID 171770695

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cn1
InChIInChI=1S/C26H33F3N4O/c1-16-12-31(13-17(2)33(16)24-9-7-19(28)11-30-24)25(34)22-15-32(26(3,4)5)14-21(22)20-8-6-18(27)10-23(20)29/h6-11,16-17,21-22H,12-15H2,1-5H3/t16-,17+,21-,22+/m0/s1
InChIKeyULORTKCYZVOTOT-DEVSCXNHSA-N
MW474.57 g/mol
LogP4.44
Rot. Bonds3

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 171770695) has the molecular formula C26H33F3N4O and a molecular weight of 474.57 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID171770695
Molecular FormulaC26H33F3N4O
Molecular Weight474.57 g/mol
Exact Mass474.26
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cn1
InChIInChI=1S/C26H33F3N4O/c1-16-12-31(13-17(2)33(16)24-9-7-19(28)11-30-24)25(34)22-15-32(26(3,4)5)14-21(22)20-8-6-18(27)10-23(20)29/h6-11,16-17,21-22H,12-15H2,1-5H3/t16-,17+,21-,22+/m0/s1
InChIKeyULORTKCYZVOTOT-DEVSCXNHSA-N
XLogP4.44
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 171770695) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)N1c1ccc(F)cn1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is ULORTKCYZVOTOT-DEVSCXNHSA-N. The full InChI is InChI=1S/C26H33F3N4O/c1-16-12-31(13-17(2)33(16)24-9-7-19(28)11-30-24)25(34)22-15-32(26(3,4)5)14-21(22)20-8-6-18(27)10-23(20)29/h6-11,16-17,21-22H,12-15H2,1-5H3/t16-,17+,21-,22+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 474.57 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 171770695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).