2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate

C20H23F2N5O3 — CID 89470861

IUPAC2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
SMILESC=C[C@@H]1CCN(C(=O)OCCF)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H23F2N5O3/c1-2-13-7-9-26(20(29)30-10-8-21)12-17(13)27-11-16(18(23)28)19(25-27)24-15-5-3-14(22)4-6-15/h2-6,11,13,17H,1,7-10,12H2,(H2,23,28)(H,24,25)/t13-,17-/m1/s1
InChIKeyGZONCGJBVMNMIV-CXAGYDPISA-N
MW419.43 g/mol
LogP3.02
Rot. Bonds7

About 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate

2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate (PubChem CID 89470861) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
PubChem CID89470861
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
SMILESC=C[C@@H]1CCN(C(=O)OCCF)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H23F2N5O3/c1-2-13-7-9-26(20(29)30-10-8-21)12-17(13)27-11-16(18(23)28)19(25-27)24-15-5-3-14(22)4-6-15/h2-6,11,13,17H,1,7-10,12H2,(H2,23,28)(H,24,25)/t13-,17-/m1/s1
InChIKeyGZONCGJBVMNMIV-CXAGYDPISA-N
XLogP3.02
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 129199272
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 144556534

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate (CID 89470861) is 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate is C=C[C@@H]1CCN(C(=O)OCCF)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate?
The InChIKey is GZONCGJBVMNMIV-CXAGYDPISA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-2-13-7-9-26(20(29)30-10-8-21)12-17(13)27-11-16(18(23)28)19(25-27)24-15-5-3-14(22)4-6-15/h2-6,11,13,17H,1,7-10,12H2,(H2,23,28)(H,24,25)/t13-,17-/m1/s1.
What are the key properties of 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate?
2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate is sourced from PubChem (CID 89470861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).