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

C23H24F3N9O3 — CID 86729379

IUPAC2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(Nc3nn(C4(CC#N)CCN(C(=O)OCC(F)(F)F)CC4)cc3C(N)=O)cn2)cn1
InChIInChI=1S/C23H24F3N9O3/c1-33-12-15(10-30-33)18-3-2-16(11-29-18)31-20-17(19(28)36)13-35(32-20)22(4-7-27)5-8-34(9-6-22)21(37)38-14-23(24,25)26/h2-3,10-13H,4-6,8-9,14H2,1H3,(H2,28,36)(H,31,32)
InChIKeyUVPYTQJXGJPHTJ-UHFFFAOYSA-N
MW531.50 g/mol
LogP2.92
Rot. Bonds7

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

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 86729379) has the molecular formula C23H24F3N9O3 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID86729379
Molecular FormulaC23H24F3N9O3
Molecular Weight531.50 g/mol
Exact Mass531.20
IUPAC Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(Nc3nn(C4(CC#N)CCN(C(=O)OCC(F)(F)F)CC4)cc3C(N)=O)cn2)cn1
InChIInChI=1S/C23H24F3N9O3/c1-33-12-15(10-30-33)18-3-2-16(11-29-18)31-20-17(19(28)36)13-35(32-20)22(4-7-27)5-8-34(9-6-22)21(37)38-14-23(24,25)26/h2-3,10-13H,4-6,8-9,14H2,1H3,(H2,28,36)(H,31,32)
InChIKeyUVPYTQJXGJPHTJ-UHFFFAOYSA-N
XLogP2.92
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)pyridin-3-yl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71506864
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
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-[3-(imidazol-1-ylmethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535413
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-{4-carbamoyl-3-[(2-fluoropyridin-4-yl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536249
Tert-butyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536503
Tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[4-(Cyanomethyl)-1-(5-fluoro-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537366
1-[4-(Cyanomethyl)-1-[5-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537647
1-[4-(Cyanomethyl)-1-(5-cyano-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537942

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 86729379) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is Cn1cc(-c2ccc(Nc3nn(C4(CC#N)CCN(C(=O)OCC(F)(F)F)CC4)cc3C(N)=O)cn2)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is UVPYTQJXGJPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N9O3/c1-33-12-15(10-30-33)18-3-2-16(11-29-18)31-20-17(19(28)36)13-35(32-20)22(4-7-27)5-8-34(9-6-22)21(37)38-14-23(24,25)26/h2-3,10-13H,4-6,8-9,14H2,1H3,(H2,28,36)(H,31,32).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 531.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86729379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).