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

C22H26F3N7O4 — CID 86729376

IUPAC2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C22H26F3N7O4/c1-20(2,35)16-4-3-14(11-28-16)29-18-15(17(27)33)12-32(30-18)21(5-8-26)6-9-31(10-7-21)19(34)36-13-22(23,24)25/h3-4,11-12,35H,5-7,9-10,13H2,1-2H3,(H2,27,33)(H,29,30)
InChIKeyHBQWOCBODGSDEL-UHFFFAOYSA-N
MW509.49 g/mol
LogP2.75
Rot. Bonds7

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

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729376) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729376
Molecular FormulaC22H26F3N7O4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)(F)F)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C22H26F3N7O4/c1-20(2,35)16-4-3-14(11-28-16)29-18-15(17(27)33)12-32(30-18)21(5-8-26)6-9-31(10-7-21)19(34)36-13-22(23,24)25/h3-4,11-12,35H,5-7,9-10,13H2,1-2H3,(H2,27,33)(H,29,30)
InChIKeyHBQWOCBODGSDEL-UHFFFAOYSA-N
XLogP2.75
TPSA159.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535120
Tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536251
Tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536508
Tert-butyl 4-[4-carbamoyl-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536509
Tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536510
1-[4-(Cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537365
2,2,2-Trifluoroethyl 4-(4-carbamoyl-3-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729379
Tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)pyridin-4-yl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462361
2,2,2-Trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462771
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89470759
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89470760
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89471042

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729376) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(O)c1ccc(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-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is HBQWOCBODGSDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-20(2,35)16-4-3-14(11-28-16)29-18-15(17(27)33)12-32(30-18)21(5-8-26)6-9-31(10-7-21)19(34)36-13-22(23,24)25/h3-4,11-12,35H,5-7,9-10,13H2,1-2H3,(H2,27,33)(H,29,30).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).