tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate

C31H40N8O3 — CID 165117272

IUPACtert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N(C)c2ccc(-c3ccc(-c4cnn(C5CCCCO5)c4)c4cn[nH]c34)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N8O3/c1-20-16-22(13-14-38(20)30(40)42-31(2,3)4)37(5)27-12-11-26(34-35-27)24-10-9-23(25-18-32-36-29(24)25)21-17-33-39(19-21)28-8-6-7-15-41-28/h9-12,17-20,22,28H,6-8,13-16H2,1-5H3,(H,32,36)/t20-,22-,28?/m1/s1
InChIKeyCKEOSTOUTOXUGJ-UJFFOEJGSA-N
MW572.71 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 165117272) has the molecular formula C31H40N8O3 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID165117272
Molecular FormulaC31H40N8O3
Molecular Weight572.71 g/mol
Exact Mass572.32
IUPAC Nametert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1C[C@H](N(C)c2ccc(-c3ccc(-c4cnn(C5CCCCO5)c4)c4cn[nH]c34)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H40N8O3/c1-20-16-22(13-14-38(20)30(40)42-31(2,3)4)37(5)27-12-11-26(34-35-27)24-10-9-23(25-18-32-36-29(24)25)21-17-33-39(19-21)28-8-6-7-15-41-28/h9-12,17-20,22,28H,6-8,13-16H2,1-5H3,(H,32,36)/t20-,22-,28?/m1/s1
InChIKeyCKEOSTOUTOXUGJ-UJFFOEJGSA-N
XLogP5.81
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate (CID 165117272) is tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate is C[C@@H]1C[C@H](N(C)c2ccc(-c3ccc(-c4cnn(C5CCCCO5)c4)c4cn[nH]c34)nn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is CKEOSTOUTOXUGJ-UJFFOEJGSA-N. The full InChI is InChI=1S/C31H40N8O3/c1-20-16-22(13-14-38(20)30(40)42-31(2,3)4)37(5)27-12-11-26(34-35-27)24-10-9-23(25-18-32-36-29(24)25)21-17-33-39(19-21)28-8-6-7-15-41-28/h9-12,17-20,22,28H,6-8,13-16H2,1-5H3,(H,32,36)/t20-,22-,28?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 165117272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).