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

C19H20F2N6O3 — CID 134154869

IUPAC2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CN(C(=O)OCCF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20F2N6O3/c20-6-8-30-19(29)26-7-5-16(12(9-22)10-26)27-11-15(17(23)28)18(25-27)24-14-3-1-13(21)2-4-14/h1-4,11-12,16H,5-8,10H2,(H2,23,28)(H,24,25)/t12-,16-/m0/s1
InChIKeyUFBSRXSCJJBOBX-LRDDRELGSA-N
MW418.40 g/mol
LogP2.36
Rot. Bonds6

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

2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 134154869) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID134154869
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC Name2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CN(C(=O)OCCF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H20F2N6O3/c20-6-8-30-19(29)26-7-5-16(12(9-22)10-26)27-11-15(17(23)28)18(25-27)24-14-3-1-13(21)2-4-14/h1-4,11-12,16H,5-8,10H2,(H2,23,28)(H,24,25)/t12-,16-/m0/s1
InChIKeyUFBSRXSCJJBOBX-LRDDRELGSA-N
XLogP2.36
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 140650613
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
oxan-4-yl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 71537859
(1-methylpiperidin-4-yl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343745
2-fluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 89470861
(2-methyl-2-pyrazol-1-ylpropyl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134141060
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (CID 134154869) is 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is N#C[C@H]1CN(C(=O)OCCF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is UFBSRXSCJJBOBX-LRDDRELGSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c20-6-8-30-19(29)26-7-5-16(12(9-22)10-26)27-11-15(17(23)28)18(25-27)24-14-3-1-13(21)2-4-14/h1-4,11-12,16H,5-8,10H2,(H2,23,28)(H,24,25)/t12-,16-/m0/s1.
What are the key properties of 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 418.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 134154869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).