oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate

C21H27FN6O4 — CID 129199208

IUPACoxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNC(=O)c1cn([C@H]2CCN(C(=O)OC3CCOCC3)C[C@H]2N)nc1Nc1ccc(F)cc1
InChIInChI=1S/C21H27FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-5-8-27(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18H,5-10,12,23H2,(H2,24,29)(H,25,26)/t17-,18+/m1/s1
InChIKeyAZDQKLDYMWKDTE-MSOLQXFVSA-N
MW446.48 g/mol
LogP1.75
Rot. Bonds5

About oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate

oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 129199208) has the molecular formula C21H27FN6O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID129199208
Molecular FormulaC21H27FN6O4
Molecular Weight446.48 g/mol
Exact Mass446.21
IUPAC Nameoxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
SMILESNC(=O)c1cn([C@H]2CCN(C(=O)OC3CCOCC3)C[C@H]2N)nc1Nc1ccc(F)cc1
InChIInChI=1S/C21H27FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-5-8-27(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18H,5-10,12,23H2,(H2,24,29)(H,25,26)/t17-,18+/m1/s1
InChIKeyAZDQKLDYMWKDTE-MSOLQXFVSA-N
XLogP1.75
TPSA137.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
oxan-4-yl (3R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-iminopiperidine-1-carboxylate
CID 129199365
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
1-cyclopropylethyl (4R)-4-amino-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 144556534
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 89470861

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate (CID 129199208) is oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate is NC(=O)c1cn([C@H]2CCN(C(=O)OC3CCOCC3)C[C@H]2N)nc1Nc1ccc(F)cc1.
What is the InChIKey of oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AZDQKLDYMWKDTE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H27FN6O4/c22-13-1-3-14(4-2-13)25-20-16(19(24)29)11-28(26-20)18-5-8-27(12-17(18)23)21(30)32-15-6-9-31-10-7-15/h1-4,11,15,17-18H,5-10,12,23H2,(H2,24,29)(H,25,26)/t17-,18+/m1/s1.
What are the key properties of oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate?
oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 1.75, 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,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129199208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).