N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide

C27H25BrN6O2 — CID 146524190

IUPACN-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncc(Br)c32)C1
InChIInChI=1S/C27H25BrN6O2/c1-2-22(35)33-14-6-9-20(16-33)34-25-21(28)15-30-26(29)23(25)24(32-34)17-10-12-19(13-11-17)31-27(36)18-7-4-3-5-8-18/h2-5,7-8,10-13,15,20H,1,6,9,14,16H2,(H2,29,30)(H,31,36)
InChIKeyZXTKTIIURLDZBC-UHFFFAOYSA-N
MW545.44 g/mol
LogP5.04
Rot. Bonds5

About N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide

N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide (PubChem CID 146524190) has the molecular formula C27H25BrN6O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide
PubChem CID146524190
Molecular FormulaC27H25BrN6O2
Molecular Weight545.44 g/mol
Exact Mass544.12
IUPAC NameN-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncc(Br)c32)C1
InChIInChI=1S/C27H25BrN6O2/c1-2-22(35)33-14-6-9-20(16-33)34-25-21(28)15-30-26(29)23(25)24(32-34)17-10-12-19(13-11-17)31-27(36)18-7-4-3-5-8-18/h2-5,7-8,10-13,15,20H,1,6,9,14,16H2,(H2,29,30)(H,31,36)
InChIKeyZXTKTIIURLDZBC-UHFFFAOYSA-N
XLogP5.04
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-amino-7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524125
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)-7-(1H-pyrazol-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524015
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
4-amino-7-chloro-N-phenyl-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridine-3-carboxamide
CID 137412204
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
1-[3-[4-amino-3-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 146482917
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,3-c]pyridin-3-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 146524019
4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 118692395

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide?
The IUPAC name of N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide (CID 146524190) is N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncc(Br)c32)C1.
What is the InChIKey of N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide?
The InChIKey is ZXTKTIIURLDZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6O2/c1-2-22(35)33-14-6-9-20(16-33)34-25-21(28)15-30-26(29)23(25)24(32-34)17-10-12-19(13-11-17)31-27(36)18-7-4-3-5-8-18/h2-5,7-8,10-13,15,20H,1,6,9,14,16H2,(H2,29,30)(H,31,36).
What are the key properties of N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide?
N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide has a molecular weight of 545.44 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide is sourced from PubChem (CID 146524190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).