4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

C22H24FN5O5 — CID 123534391

IUPAC4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(COc2ccc(C(=O)N3CCC(O)C3)cc2F)cnn1C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H24FN5O5/c23-18-9-14(21(30)27-8-5-17(29)12-27)1-2-20(18)33-13-15-11-25-28(19(15)10-24)16-3-6-26(7-4-16)22(31)32/h1-2,9,11,16-17,29H,3-8,12-13H2,(H,31,32)
InChIKeyJXRBMYHJPBSXFB-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.99
Rot. Bonds5

About 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 123534391) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID123534391
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(COc2ccc(C(=O)N3CCC(O)C3)cc2F)cnn1C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H24FN5O5/c23-18-9-14(21(30)27-8-5-17(29)12-27)1-2-20(18)33-13-15-11-25-28(19(15)10-24)16-3-6-26(7-4-16)22(31)32/h1-2,9,11,16-17,29H,3-8,12-13H2,(H,31,32)
InChIKeyJXRBMYHJPBSXFB-UHFFFAOYSA-N
XLogP1.99
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123825401
4-[(4-cyano-2-fluorophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile;4-methylbenzenesulfonic acid
CID 172750098
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 111561741
[(3S)-3-hydroxypyrrolidin-1-yl]-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
CID 127264738
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188
(6-fluoro-3-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103719238
propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 123534391) is 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is N#Cc1c(COc2ccc(C(=O)N3CCC(O)C3)cc2F)cnn1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JXRBMYHJPBSXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O5/c23-18-9-14(21(30)27-8-5-17(29)12-27)1-2-20(18)33-13-15-11-25-28(19(15)10-24)16-3-6-26(7-4-16)22(31)32/h1-2,9,11,16-17,29H,3-8,12-13H2,(H,31,32).
What are the key properties of 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-[[2-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123534391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).