2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C20H23F2N7O4 — CID 89473533

IUPAC2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)F)CC3)cc2C(N)=O)ccn1
InChIInChI=1S/C20H23F2N7O4/c1-32-16-10-13(2-7-25-16)26-18-14(17(24)30)11-29(27-18)20(3-6-23)4-8-28(9-5-20)19(31)33-12-15(21)22/h2,7,10-11,15H,3-5,8-9,12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyXELWBQHIQUAOFC-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.24
Rot. Bonds8

About 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473533) has the molecular formula C20H23F2N7O4 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473533
Molecular FormulaC20H23F2N7O4
Molecular Weight463.45 g/mol
Exact Mass463.18
IUPAC Name2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)F)CC3)cc2C(N)=O)ccn1
InChIInChI=1S/C20H23F2N7O4/c1-32-16-10-13(2-7-25-16)26-18-14(17(24)30)11-29(27-18)20(3-6-23)4-8-28(9-5-20)19(31)33-12-15(21)22/h2,7,10-11,15H,3-5,8-9,12H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyXELWBQHIQUAOFC-UHFFFAOYSA-N
XLogP2.24
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

1-[4-(cyanomethyl)-1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89473551
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
1-[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462274
1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462829
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[(6-methyl-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473393
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473490
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-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
1-[4-(cyanomethyl)-1-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462249

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473533) is 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OCC(F)F)CC3)cc2C(N)=O)ccn1.
What is the InChIKey of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is XELWBQHIQUAOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O4/c1-32-16-10-13(2-7-25-16)26-18-14(17(24)30)11-29(27-18)20(3-6-23)4-8-28(9-5-20)19(31)33-12-15(21)22/h2,7,10-11,15H,3-5,8-9,12H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).