3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile

C16H16F2N4O3S — CID 129005382

IUPAC3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1
InChIInChI=1S/C16H16F2N4O3S/c1-21-6-11(5-20-21)13-8-22(7-12(13)9-23)26(24,25)16-14(17)2-10(4-19)3-15(16)18/h2-3,5-6,12-13,23H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyVXJXOWRNGRDLRX-STQMWFEESA-N
MW382.39 g/mol
LogP0.97
Rot. Bonds4

About 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile

3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129005382) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129005382
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC Name3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1
InChIInChI=1S/C16H16F2N4O3S/c1-21-6-11(5-20-21)13-8-22(7-12(13)9-23)26(24,25)16-14(17)2-10(4-19)3-15(16)18/h2-3,5-6,12-13,23H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyVXJXOWRNGRDLRX-STQMWFEESA-N
XLogP0.97
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 120581524
[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129003242
[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 128996429
5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129003128
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 128969076
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[[(2S)-oxan-2-yl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 129334972
2-(2,5-difluorophenyl)-1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 120581523
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048
4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 129430073
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 110019041

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 129005382) is 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile is Cn1cc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1.
What is the InChIKey of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VXJXOWRNGRDLRX-STQMWFEESA-N. The full InChI is InChI=1S/C16H16F2N4O3S/c1-21-6-11(5-20-21)13-8-22(7-12(13)9-23)26(24,25)16-14(17)2-10(4-19)3-15(16)18/h2-3,5-6,12-13,23H,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 382.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129005382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).