N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide

C22H20BrN5O — CID 156833641

IUPACN-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Br)c(C)c23)c1
InChIInChI=1S/C22H20BrN5O/c1-5-18(29)28(4)16-8-6-7-14(9-16)20-19-13(2)17(23)11-24-22(19)26-21(20)15-10-25-27(3)12-15/h5-12H,1H2,2-4H3,(H,24,26)
InChIKeyIIDZJSUMPPSVNH-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.85
Rot. Bonds4

About N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide

N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 156833641) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide
PubChem CID156833641
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC NameN-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Br)c(C)c23)c1
InChIInChI=1S/C22H20BrN5O/c1-5-18(29)28(4)16-8-6-7-14(9-16)20-19-13(2)17(23)11-24-22(19)26-21(20)15-10-25-27(3)12-15/h5-12H,1H2,2-4H3,(H,24,26)
InChIKeyIIDZJSUMPPSVNH-UHFFFAOYSA-N
XLogP4.85
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide (CID 156833641) is N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(Br)c(C)c23)c1.
What is the InChIKey of N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide?
The InChIKey is IIDZJSUMPPSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-5-18(29)28(4)16-8-6-7-14(9-16)20-19-13(2)17(23)11-24-22(19)26-21(20)15-10-25-27(3)12-15/h5-12H,1H2,2-4H3,(H,24,26).
What are the key properties of N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide?
N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 450.34 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 156833641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).