2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

C23H26FN7O4 — CID 140650613

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCCN2CCCC2=O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN7O4/c24-16-3-5-17(6-4-16)27-22-18(21(26)33)14-31(28-22)19-7-9-30(13-15(19)12-25)23(34)35-11-10-29-8-1-2-20(29)32/h3-6,14-15,19H,1-2,7-11,13H2,(H2,26,33)(H,27,28)
InChIKeyZTLGXZVDFGFWOF-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.01
Rot. Bonds7

About 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 140650613) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID140650613
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#CC1CN(C(=O)OCCN2CCCC2=O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H26FN7O4/c24-16-3-5-17(6-4-16)27-22-18(21(26)33)14-31(28-22)19-7-9-30(13-15(19)12-25)23(34)35-11-10-29-8-1-2-20(29)32/h3-6,14-15,19H,1-2,7-11,13H2,(H2,26,33)(H,27,28)
InChIKeyZTLGXZVDFGFWOF-UHFFFAOYSA-N
XLogP2.01
TPSA146.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
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
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343844
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
(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
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663
(2-methyl-2-pyrazol-1-ylpropyl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134141060
2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (CID 140650613) is 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is N#CC1CN(C(=O)OCCN2CCCC2=O)CCC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is ZTLGXZVDFGFWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c24-16-3-5-17(6-4-16)27-22-18(21(26)33)14-31(28-22)19-7-9-30(13-15(19)12-25)23(34)35-11-10-29-8-1-2-20(29)32/h3-6,14-15,19H,1-2,7-11,13H2,(H2,26,33)(H,27,28).
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 140650613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).