2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate

C22H27FN6O4 — CID 86729458

IUPAC2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC([C@H](CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H27FN6O4/c1-32-12-13-33-22(31)28-10-7-15(8-11-28)19(6-9-24)29-14-18(20(25)30)21(27-29)26-17-4-2-16(23)3-5-17/h2-5,14-15,19H,6-8,10-13H2,1H3,(H2,25,30)(H,26,27)/t19-/m0/s1
InChIKeyPCTWYWGUTOGSEC-IBGZPJMESA-N
MW458.49 g/mol
LogP2.81
Rot. Bonds9

About 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate

2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (PubChem CID 86729458) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
PubChem CID86729458
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
SMILESCOCCOC(=O)N1CCC([C@H](CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H27FN6O4/c1-32-12-13-33-22(31)28-10-7-15(8-11-28)19(6-9-24)29-14-18(20(25)30)21(27-29)26-17-4-2-16(23)3-5-17/h2-5,14-15,19H,6-8,10-13H2,1H3,(H2,25,30)(H,26,27)/t19-/m0/s1
InChIKeyPCTWYWGUTOGSEC-IBGZPJMESA-N
XLogP2.81
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71537074
tert-butyl 4-[(1R)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 71535990
cyclobutyl 4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 89461781
4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-(2-methoxyethyl)piperidine-1-carboxylic acid
CID 122505398
1-[(1S)-2-cyano-1-piperidin-1-ium-4-ylethyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 140650157
4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]-2-ethylpiperidine-1-carboxylic acid
CID 122505386
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
1-(2-cyano-1-cyclopropylethyl)-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 71538223
1-(2-cyano-1-cyclopropylethyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyrazole-4-carboxamide
CID 71538763
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate (CID 86729458) is 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is COCCOC(=O)N1CCC([C@H](CC#N)n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
The InChIKey is PCTWYWGUTOGSEC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-32-12-13-33-22(31)28-10-7-15(8-11-28)19(6-9-24)29-14-18(20(25)30)21(27-29)26-17-4-2-16(23)3-5-17/h2-5,14-15,19H,6-8,10-13H2,1H3,(H2,25,30)(H,26,27)/t19-/m0/s1.
What are the key properties of 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate?
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86729458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).