tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

C23H29F2N5O4 — CID 67950431

IUPACtert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCNC(=O)C1=CC(F)C(OCc2cnn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2C#N)C=C1
InChIInChI=1S/C23H29F2N5O4/c1-23(2,3)34-22(32)29-8-7-18(17(25)12-29)30-19(10-26)15(11-28-30)13-33-20-6-5-14(9-16(20)24)21(31)27-4/h5-6,9,11,16-18,20H,7-8,12-13H2,1-4H3,(H,27,31)/t16?,17-,18+,20?/m1/s1
InChIKeyUZTKKGAOFNCVHU-NNVNDSJASA-N
MW477.51 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 67950431) has the molecular formula C23H29F2N5O4 and a molecular weight of 477.51 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID67950431
Molecular FormulaC23H29F2N5O4
Molecular Weight477.51 g/mol
Exact Mass477.22
IUPAC Nametert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCNC(=O)C1=CC(F)C(OCc2cnn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2C#N)C=C1
InChIInChI=1S/C23H29F2N5O4/c1-23(2,3)34-22(32)29-8-7-18(17(25)12-29)30-19(10-26)15(11-28-30)13-33-20-6-5-14(9-16(20)24)21(31)27-4/h5-6,9,11,16-18,20H,7-8,12-13H2,1-4H3,(H,27,31)/t16?,17-,18+,20?/m1/s1
InChIKeyUZTKKGAOFNCVHU-NNVNDSJASA-N
XLogP2.74
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67609601
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl (3S,4R)-3-fluoro-4-[[5-(methylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 155757107
tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
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tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 67950431) is tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is CNC(=O)C1=CC(F)C(OCc2cnn([C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]3F)c2C#N)C=C1.
What is the InChIKey of tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is UZTKKGAOFNCVHU-NNVNDSJASA-N. The full InChI is InChI=1S/C23H29F2N5O4/c1-23(2,3)34-22(32)29-8-7-18(17(25)12-29)30-19(10-26)15(11-28-30)13-33-20-6-5-14(9-16(20)24)21(31)27-4/h5-6,9,11,16-18,20H,7-8,12-13H2,1-4H3,(H,27,31)/t16?,17-,18+,20?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[5-cyano-4-[[6-fluoro-4-(methylcarbamoyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67950431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).