tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H25Cl2N7O3 — CID 89473490

IUPACtert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cc(Cl)nc(Cl)c3)n2)CC1
InChIInChI=1S/C21H25Cl2N7O3/c1-20(2,3)33-19(32)29-8-5-21(4-7-24,6-9-29)30-12-14(17(25)31)18(28-30)26-13-10-15(22)27-16(23)11-13/h10-12H,4-6,8-9H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeyYGTIBEJMKHOJJP-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.07
Rot. Bonds5

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

tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473490) has the molecular formula C21H25Cl2N7O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473490
Molecular FormulaC21H25Cl2N7O3
Molecular Weight494.38 g/mol
Exact Mass493.14
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cc(Cl)nc(Cl)c3)n2)CC1
InChIInChI=1S/C21H25Cl2N7O3/c1-20(2,3)33-19(32)29-8-5-21(4-7-24,6-9-29)30-12-14(17(25)31)18(28-30)26-13-10-15(22)27-16(23)11-13/h10-12H,4-6,8-9H2,1-3H3,(H2,25,31)(H,26,27,28)
InChIKeyYGTIBEJMKHOJJP-UHFFFAOYSA-N
XLogP4.07
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473488
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
CID 89473704
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(5-fluoro-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473645
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-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473551
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473490) is tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-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(Nc3cc(Cl)nc(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is YGTIBEJMKHOJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N7O3/c1-20(2,3)33-19(32)29-8-5-21(4-7-24,6-9-29)30-12-14(17(25)31)18(28-30)26-13-10-15(22)27-16(23)11-13/h10-12H,4-6,8-9H2,1-3H3,(H2,25,31)(H,26,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 494.38 g/mol, XLogP of 4.07, 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-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).