tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C22H26F3N7O3 — CID 89462361

IUPACtert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H26F3N7O3/c1-20(2,3)35-19(34)31-10-6-21(5-8-26,7-11-31)32-13-15(17(27)33)18(30-32)29-14-4-9-28-16(12-14)22(23,24)25/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyPLLHKTLOVQEWAD-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462361) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462361
Molecular FormulaC22H26F3N7O3
Molecular Weight493.49 g/mol
Exact Mass493.20
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C22H26F3N7O3/c1-20(2,3)35-19(34)31-10-6-21(5-8-26,7-11-31)32-13-15(17(27)33)18(30-32)29-14-4-9-28-16(12-14)22(23,24)25/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,27,33)(H,28,29,30)
InChIKeyPLLHKTLOVQEWAD-UHFFFAOYSA-N
XLogP3.78
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-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-(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
tert-Butyl 4-{3-[(4-bromophenyl)amino]-4-carbamoyl-1H pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536246
tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
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-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462361) is tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is PLLHKTLOVQEWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-20(2,3)35-19(34)31-10-6-21(5-8-26,7-11-31)32-13-15(17(27)33)18(30-32)29-14-4-9-28-16(12-14)22(23,24)25/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,27,33)(H,28,29,30).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).