oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate

C21H25FN6O4 — CID 129199365

IUPACoxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate
SMILES[H]/N=C1\CCN(C(=O)OC2CCOCC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-12-27(8-5-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,18,23H,5-10,12H2,(H2,24,29)(H,25,26)/b23-17+/t18-/m1/s1
InChIKeyFKMBAABOPGDEQR-KIJZHVTOSA-N
MW444.47 g/mol
LogP2.45
Rot. Bonds5

About oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate

oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate (PubChem CID 129199365) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate
PubChem CID129199365
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Nameoxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate
SMILES[H]/N=C1\CCN(C(=O)OC2CCOCC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H25FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-12-27(8-5-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,18,23H,5-10,12H2,(H2,24,29)(H,25,26)/b23-17+/t18-/m1/s1
InChIKeyFKMBAABOPGDEQR-KIJZHVTOSA-N
XLogP2.45
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 129199208
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
1-[(3S,4R)-3-cyano-1-[2-(oxan-4-yl)ethyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343860
1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 144556534
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 89470861
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
2,2,2-trifluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 129199272

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate (CID 129199365) is oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate is [H]/N=C1\CCN(C(=O)OC2CCOCC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate?
The InChIKey is FKMBAABOPGDEQR-KIJZHVTOSA-N. The full InChI is InChI=1S/C21H25FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-12-27(8-5-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,18,23H,5-10,12H2,(H2,24,29)(H,25,26)/b23-17+/t18-/m1/s1.
What are the key properties of oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate?
oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate is sourced from PubChem (CID 129199365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).