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

C21H24FN5O4 — CID 129199296

IUPAC2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OCCOC)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5O4/c1-3-14-8-9-26(21(29)31-11-10-30-2)13-18(14)27-12-17(19(23)28)20(25-27)24-16-6-4-15(22)5-7-16/h1,4-7,12,14,18H,8-11,13H2,2H3,(H2,23,28)(H,24,25)/t14?,18-/m1/s1
InChIKeyHFXZQOKJTCASEH-XPKAQORNSA-N
MW429.45 g/mol
LogP2.14
Rot. Bonds7

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

2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate (PubChem CID 129199296) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
PubChem CID129199296
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
SMILESC#CC1CCN(C(=O)OCCOC)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H24FN5O4/c1-3-14-8-9-26(21(29)31-11-10-30-2)13-18(14)27-12-17(19(23)28)20(25-27)24-16-6-4-15(22)5-7-16/h1,4-7,12,14,18H,8-11,13H2,2H3,(H2,23,28)(H,24,25)/t14?,18-/m1/s1
InChIKeyHFXZQOKJTCASEH-XPKAQORNSA-N
XLogP2.14
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
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-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-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
2-methoxyethyl 4-[(1S)-1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylate
CID 86729458

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate?
The IUPAC name of 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate (CID 129199296) is 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate?
The canonical SMILES for 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate is C#CC1CCN(C(=O)OCCOC)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate?
The InChIKey is HFXZQOKJTCASEH-XPKAQORNSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-3-14-8-9-26(21(29)31-11-10-30-2)13-18(14)27-12-17(19(23)28)20(25-27)24-16-6-4-15(22)5-7-16/h1,4-7,12,14,18H,8-11,13H2,2H3,(H2,23,28)(H,24,25)/t14?,18-/m1/s1.
What are the key properties of 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate?
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate is sourced from PubChem (CID 129199296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).