2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H22F3N7O3 — CID 89473393

IUPAC2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C20H22F3N7O3/c1-13-2-3-14(10-26-13)27-17-15(16(25)31)11-30(28-17)19(4-7-24)5-8-29(9-6-19)18(32)33-12-20(21,22)23/h2-3,10-11H,4-6,8-9,12H2,1H3,(H2,25,31)(H,27,28)
InChIKeyRSJIIGZAUSVTKU-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.83
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473393) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473393
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCc1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C20H22F3N7O3/c1-13-2-3-14(10-26-13)27-17-15(16(25)31)11-30(28-17)19(4-7-24)5-8-29(9-6-19)18(32)33-12-20(21,22)23/h2-3,10-11H,4-6,8-9,12H2,1H3,(H2,25,31)(H,27,28)
InChIKeyRSJIIGZAUSVTKU-UHFFFAOYSA-N
XLogP2.83
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473645
4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 123893570
2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 162569628
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462274
2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473533
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537941
1-[4-(cyanomethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462201
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473393) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is Cc1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is RSJIIGZAUSVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O3/c1-13-2-3-14(10-26-13)27-17-15(16(25)31)11-30(28-17)19(4-7-24)5-8-29(9-6-19)18(32)33-12-20(21,22)23/h2-3,10-11H,4-6,8-9,12H2,1H3,(H2,25,31)(H,27,28).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 465.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).