3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one

C27H32F5N3O3S — CID 161286397

IUPAC3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(C)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H32F5N3O3S/c1-17-22(29)14-25(35(17)39(37,38)21-6-4-20(28)5-7-21)26(36)8-3-19-13-24(33-15-23(19)30)18-9-11-34(12-10-18)16-27(2,31)32/h4-7,13,15,17-18,22,25H,3,8-12,14,16H2,1-2H3/t17-,22+,25-/m0/s1
InChIKeyHTNRUEBMQDGRAC-JCNMPKRYSA-N
MW573.63 g/mol
LogP4.89
Rot. Bonds9

About 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one

3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one (PubChem CID 161286397) has the molecular formula C27H32F5N3O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
PubChem CID161286397
Molecular FormulaC27H32F5N3O3S
Molecular Weight573.63 g/mol
Exact Mass573.21
IUPAC Name3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(C)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H32F5N3O3S/c1-17-22(29)14-25(35(17)39(37,38)21-6-4-20(28)5-7-21)26(36)8-3-19-13-24(33-15-23(19)30)18-9-11-34(12-10-18)16-27(2,31)32/h4-7,13,15,17-18,22,25H,3,8-12,14,16H2,1-2H3/t17-,22+,25-/m0/s1
InChIKeyHTNRUEBMQDGRAC-JCNMPKRYSA-N
XLogP4.89
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-pyridinyl]propan-1-one
CID 158017680
5-[5-fluoro-4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 159013574
1-[(2S,4R,5S)-4-fluoro-1-(3-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 153110614
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161272548
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147292864
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one
CID 160650088
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]propan-1-one
CID 157409035
1-[(2S,4R,5S)-1-(1-benzothiophen-2-ylsulfonyl)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 149122002
N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514809
3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
CID 158962132
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 160688209
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019699

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one (CID 161286397) is 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(C3CCN(CC(C)(F)F)CC3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?
The InChIKey is HTNRUEBMQDGRAC-JCNMPKRYSA-N. The full InChI is InChI=1S/C27H32F5N3O3S/c1-17-22(29)14-25(35(17)39(37,38)21-6-4-20(28)5-7-21)26(36)8-3-19-13-24(33-15-23(19)30)18-9-11-34(12-10-18)16-27(2,31)32/h4-7,13,15,17-18,22,25H,3,8-12,14,16H2,1-2H3/t17-,22+,25-/m0/s1.
What are the key properties of 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?
3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one has a molecular weight of 573.63 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,2-difluoropropyl)piperidin-4-yl]-5-fluoro-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 161286397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).