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

C22H29N7O4 — CID 89473667

IUPACtert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)n1
InChIInChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-12-9-22(8-11-23,10-13-28)29-14-15(18(24)30)19(27-29)26-16-6-5-7-17(25-16)32-4/h5-7,14H,8-10,12-13H2,1-4H3,(H2,24,30)(H,25,26,27)
InChIKeyIFWUQYPXXKUOPX-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.77
Rot. Bonds6

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

tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473667) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473667
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCOc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)n1
InChIInChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-12-9-22(8-11-23,10-13-28)29-14-15(18(24)30)19(27-29)26-16-6-5-7-17(25-16)32-4/h5-7,14H,8-10,12-13H2,1-4H3,(H2,24,30)(H,25,26,27)
InChIKeyIFWUQYPXXKUOPX-UHFFFAOYSA-N
XLogP2.77
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Atinvicitinib
CID 135138184
trans-1-cyclopentyl-6-(1-((6-methoxypyridin-3-yl)methyl)-4-methylpyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860091
1-[4-(Cyanomethyl)-1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537648
1-[4-(Cyanomethyl)-1-[6-(difluoromethoxy)pyridin-3-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537940
1-[4-(Cyanomethyl)-1-[5-(difluoromethoxy)pyridin-2-yl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538220
1-[4-(Cyanomethyl)-1-(6-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538761
Tert-butyl 4-[3-[(2-amino-4-pyridinyl)amino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473521
2,2-Difluoroethyl 4-[4-carbamoyl-3-[(6-cyclobutyloxypyridin-3-yl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473534
1-[4-(Cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331619
1-[4-(Cyanomethyl)-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331684
N-[2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
CID 24793984
1-[4-(Cyanomethyl)-1-(6-ethoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473667) is tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is COc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)n1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is IFWUQYPXXKUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-12-9-22(8-11-23,10-13-28)29-14-15(18(24)30)19(27-29)26-16-6-5-7-17(25-16)32-4/h5-7,14H,8-10,12-13H2,1-4H3,(H2,24,30)(H,25,26,27).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 455.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[(6-methoxy-2-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).