tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate

C26H33BrN6O3 — CID 123397533

IUPACtert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)n1)C1CCNCC1
InChIInChI=1S/C26H33BrN6O3/c1-26(2,3)36-25(34)32(18-9-11-28-12-10-18)22-16-29-15-20(30-22)24-19-14-17(27)7-8-21(19)33(31-24)23-6-4-5-13-35-23/h7-8,14-16,18,23,28H,4-6,9-13H2,1-3H3
InChIKeyKPKSMUQFWJGDOL-UHFFFAOYSA-N
MW557.49 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate

tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate (PubChem CID 123397533) has the molecular formula C26H33BrN6O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
PubChem CID123397533
Molecular FormulaC26H33BrN6O3
Molecular Weight557.49 g/mol
Exact Mass556.18
IUPAC Nametert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)n1)C1CCNCC1
InChIInChI=1S/C26H33BrN6O3/c1-26(2,3)36-25(34)32(18-9-11-28-12-10-18)22-16-29-15-20(30-22)24-19-14-17(27)7-8-21(19)33(31-24)23-6-4-5-13-35-23/h7-8,14-16,18,23,28H,4-6,9-13H2,1-3H3
InChIKeyKPKSMUQFWJGDOL-UHFFFAOYSA-N
XLogP5.45
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US9884048, Example 238
CID 121416537
US9884048, Example 245
CID 121416547
US9884048, Example 127
CID 121416677
Ethyl 4-(benzylamino)[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
CID 46396164
Tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67959700
(3R)-tert-butyl 3-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-ylamino)pyrrolidine-1-carboxylate
CID 67959703
tert-butyl 1-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-3-ylcarbamate
CID 67959937
tert-Butyl 1-(6-(5-(3-fluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67960074
[1-[6-[5-(3-Fluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-4-yl]carbamic acid
CID 67960628
Tert-butyl 3-[1-[[1-(4-fluorophenyl)-4-methylpyrazolo[5,4-c]pyridin-7-yl]amino]propyl]piperidine-1-carboxylate
CID 68653119
N-[1-[2-(4-bromophenyl)-2,2-difluoroethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[4,5-c]pyridin-4-amine
CID 69328859
tert-Butyl 4-((6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)(methyl)amino)piperidine-1-carboxylate
CID 86709764

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate (CID 123397533) is tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1cncc(-c2nn(C3CCCCO3)c3ccc(Br)cc23)n1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
The InChIKey is KPKSMUQFWJGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN6O3/c1-26(2,3)36-25(34)32(18-9-11-28-12-10-18)22-16-29-15-20(30-22)24-19-14-17(27)7-8-21(19)33(31-24)23-6-4-5-13-35-23/h7-8,14-16,18,23,28H,4-6,9-13H2,1-3H3.
What are the key properties of tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate has a molecular weight of 557.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).