2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H21F3N6O3 — CID 89462093

IUPAC2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C20H21F3N6O3/c21-13-1-3-14(4-2-13)26-18-15(17(25)30)11-29(27-18)20(5-8-24)6-9-28(10-7-20)19(31)32-12-16(22)23/h1-4,11,16H,5-7,9-10,12H2,(H2,25,30)(H,26,27)
InChIKeyUPNMOPNXPQUUIW-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.97
Rot. Bonds7

About 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462093) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462093
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC(F)F)CC1
InChIInChI=1S/C20H21F3N6O3/c21-13-1-3-14(4-2-13)26-18-15(17(25)30)11-29(27-18)20(5-8-24)6-9-28(10-7-20)19(31)32-12-16(22)23/h1-4,11,16H,5-7,9-10,12H2,(H2,25,30)(H,26,27)
InChIKeyUPNMOPNXPQUUIW-UHFFFAOYSA-N
XLogP2.97
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(6-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534525
1-[4-(Cyanomethyl)-1-pyridin-3-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534526
1-[4-(Cyanomethyl)-1-(6-fluoro-5-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534527
1-[4-(Cyanomethyl)-1-(4-methyl-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534528
Tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535120
1-[4-(Cyanomethyl)-1-(4-fluoro-2-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535410
2,2,2-Trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535698
tert-Butyl 4-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462093) is 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UPNMOPNXPQUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c21-13-1-3-14(4-2-13)26-18-15(17(25)30)11-29(27-18)20(5-8-24)6-9-28(10-7-20)19(31)32-12-16(22)23/h1-4,11,16H,5-7,9-10,12H2,(H2,25,30)(H,26,27).
What are the key properties of 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).