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

C23H27FN6O3 — CID 90343844

IUPACcyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CN(C(=O)OC2CCCCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)27-22-19(21(26)31)14-30(28-22)20-10-11-29(13-15(20)12-25)23(32)33-18-4-2-1-3-5-18/h6-9,14-15,18,20H,1-5,10-11,13H2,(H2,26,31)(H,27,28)/t15-,20+/m0/s1
InChIKeyKZNHFNNOJNBRIA-MGPUTAFESA-N
MW454.51 g/mol
LogP3.72
Rot. Bonds5

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

cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (PubChem CID 90343844) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
PubChem CID90343844
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Namecyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
SMILESN#C[C@H]1CN(C(=O)OC2CCCCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)27-22-19(21(26)31)14-30(28-22)20-10-11-29(13-15(20)12-25)23(32)33-18-4-2-1-3-5-18/h6-9,14-15,18,20H,1-5,10-11,13H2,(H2,26,31)(H,27,28)/t15-,20+/m0/s1
InChIKeyKZNHFNNOJNBRIA-MGPUTAFESA-N
XLogP3.72
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-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
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
(1-methylpiperidin-4-yl)methyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343039
2-(2-oxopyrrolidin-1-yl)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 140650613
oxan-4-yl (3R,4S)-3-amino-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]piperidine-1-carboxylate
CID 129199208
(2-methyl-2-pyrazol-1-ylpropyl) (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134141060
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343663

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The IUPAC name of cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate (CID 90343844) is cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The canonical SMILES for cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is N#C[C@H]1CN(C(=O)OC2CCCCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
The InChIKey is KZNHFNNOJNBRIA-MGPUTAFESA-N. The full InChI is InChI=1S/C23H27FN6O3/c24-16-6-8-17(9-7-16)27-22-19(21(26)31)14-30(28-22)20-10-11-29(13-15(20)12-25)23(32)33-18-4-2-1-3-5-18/h6-9,14-15,18,20H,1-5,10-11,13H2,(H2,26,31)(H,27,28)/t15-,20+/m0/s1.
What are the key properties of cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate?
cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S,4R)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).