6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide

C27H33BrN6O3 — CID 77465849

IUPAC6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C27H33BrN6O3/c1-16-11-17(2)32-26(36)22(16)14-30-25(35)21-12-19(28)13-24-23(21)15-31-34(24)20-5-9-33(10-6-20)27(37)18-3-7-29-8-4-18/h11-13,15,18,20,22,29H,3-10,14H2,1-2H3,(H,30,35)
InChIKeyAQIYGTXFGQXTAF-UHFFFAOYSA-N
MW569.50 g/mol
LogP3.26
Rot. Bonds5

About 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide

6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide (PubChem CID 77465849) has the molecular formula C27H33BrN6O3 and a molecular weight of 569.50 g/mol. Its IUPAC name is 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide
PubChem CID77465849
Molecular FormulaC27H33BrN6O3
Molecular Weight569.50 g/mol
Exact Mass568.18
IUPAC Name6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C2CCNCC2)CC1
InChIInChI=1S/C27H33BrN6O3/c1-16-11-17(2)32-26(36)22(16)14-30-25(35)21-12-19(28)13-24-23(21)15-31-34(24)20-5-9-33(10-6-20)27(37)18-3-7-29-8-4-18/h11-13,15,18,20,22,29H,3-10,14H2,1-2H3,(H,30,35)
InChIKeyAQIYGTXFGQXTAF-UHFFFAOYSA-N
XLogP3.26
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide (CID 77465849) is 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(Br)cc2c1cnn2C1CCN(C(=O)C2CCNCC2)CC1.
What is the InChIKey of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide?
The InChIKey is AQIYGTXFGQXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN6O3/c1-16-11-17(2)32-26(36)22(16)14-30-25(35)21-12-19(28)13-24-23(21)15-31-34(24)20-5-9-33(10-6-20)27(37)18-3-7-29-8-4-18/h11-13,15,18,20,22,29H,3-10,14H2,1-2H3,(H,30,35).
What are the key properties of 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide?
6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide has a molecular weight of 569.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]indazole-4-carboxamide is sourced from PubChem (CID 77465849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).