N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide

C19H15BrClN5O — CID 171853313

IUPACN-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncc(C#N)c3n2C)c(Cl)c1
InChIInChI=1S/C19H15BrClN5O/c1-9(2)19(27)25-11-4-5-12(13(21)6-11)17-15(20)14-16(26(17)3)10(7-22)8-24-18(14)23/h4-6,8H,1H2,2-3H3,(H2,23,24)(H,25,27)
InChIKeyPOAHLHTUSSMZGQ-UHFFFAOYSA-N
MW444.72 g/mol
LogP4.62
Rot. Bonds3

About N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide

N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide (PubChem CID 171853313) has the molecular formula C19H15BrClN5O and a molecular weight of 444.72 g/mol. Its IUPAC name is N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide
PubChem CID171853313
Molecular FormulaC19H15BrClN5O
Molecular Weight444.72 g/mol
Exact Mass443.01
IUPAC NameN-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncc(C#N)c3n2C)c(Cl)c1
InChIInChI=1S/C19H15BrClN5O/c1-9(2)19(27)25-11-4-5-12(13(21)6-11)17-15(20)14-16(26(17)3)10(7-22)8-24-18(14)23/h4-6,8H,1H2,2-3H3,(H2,23,24)(H,25,27)
InChIKeyPOAHLHTUSSMZGQ-UHFFFAOYSA-N
XLogP4.62
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide (CID 171853313) is N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(Br)c3c(N)ncc(C#N)c3n2C)c(Cl)c1.
What is the InChIKey of N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide?
The InChIKey is POAHLHTUSSMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O/c1-9(2)19(27)25-11-4-5-12(13(21)6-11)17-15(20)14-16(26(17)3)10(7-22)8-24-18(14)23/h4-6,8H,1H2,2-3H3,(H2,23,24)(H,25,27).
What are the key properties of N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide?
N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide has a molecular weight of 444.72 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-3-bromo-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-chlorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 171853313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).