methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate

C20H27N5O4 — CID 67388223

IUPACmethyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)24-7-5-15(6-8-24)25-12-14(11-23-25)13-9-16(18(26)28-4)17(21)22-10-13/h9-12,15H,5-8H2,1-4H3,(H2,21,22)
InChIKeyXQUMJOORXKTUJU-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.89
Rot. Bonds3

About methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate

methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate (PubChem CID 67388223) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate
PubChem CID67388223
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)24-7-5-15(6-8-24)25-12-14(11-23-25)13-9-16(18(26)28-4)17(21)22-10-13/h9-12,15H,5-8H2,1-4H3,(H2,21,22)
InChIKeyXQUMJOORXKTUJU-UHFFFAOYSA-N
XLogP2.89
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate (CID 67388223) is methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N.
What is the InChIKey of methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate?
The InChIKey is XQUMJOORXKTUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)24-7-5-15(6-8-24)25-12-14(11-23-25)13-9-16(18(26)28-4)17(21)22-10-13/h9-12,15H,5-8H2,1-4H3,(H2,21,22).
What are the key properties of methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate?
methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67388223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).