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

C22H29N7O4 — CID 89473641

IUPACtert-butyl 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)OC(C)(C)C)CC3)cc2C(N)=O)ccn1
InChIInChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-11-7-22(6-9-23,8-12-28)29-14-16(18(24)30)19(27-29)26-15-5-10-25-17(13-15)32-4/h5,10,13-14H,6-8,11-12H2,1-4H3,(H2,24,30)(H,25,26,27)
InChIKeyVFPOCCFTSWBEBY-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.77
Rot. Bonds6

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

tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473641) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473641
Molecular FormulaC22H29N7O4
Molecular Weight455.52 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 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)OC(C)(C)C)CC3)cc2C(N)=O)ccn1
InChIInChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-11-7-22(6-9-23,8-12-28)29-14-16(18(24)30)19(27-29)26-15-5-10-25-17(13-15)32-4/h5,10,13-14H,6-8,11-12H2,1-4H3,(H2,24,30)(H,25,26,27)
InChIKeyVFPOCCFTSWBEBY-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473641) is tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 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)OC(C)(C)C)CC3)cc2C(N)=O)ccn1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is VFPOCCFTSWBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-21(2,3)33-20(31)28-11-7-22(6-9-23,8-12-28)29-14-16(18(24)30)19(27-29)26-15-5-10-25-17(13-15)32-4/h5,10,13-14H,6-8,11-12H2,1-4H3,(H2,24,30)(H,25,26,27).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(2-methoxy-4-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-[(2-methoxy-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).