N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C22H20BrN5O — CID 69191331

IUPACN-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNc1c(C(=O)Nc2cc(Nc3cccc(Br)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C22H20BrN5O/c1-13-6-7-16(27-15-5-3-4-14(23)10-15)11-19(13)28-22(29)18-12-26-21-17(8-9-25-21)20(18)24-2/h3-12,27H,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRQSWUOYYOHGXCP-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.67
Rot. Bonds5

About N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 69191331) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID69191331
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC NameN-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNc1c(C(=O)Nc2cc(Nc3cccc(Br)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C22H20BrN5O/c1-13-6-7-16(27-15-5-3-4-14(23)10-15)11-19(13)28-22(29)18-12-26-21-17(8-9-25-21)20(18)24-2/h3-12,27H,1-2H3,(H,28,29)(H2,24,25,26)
InChIKeyRQSWUOYYOHGXCP-UHFFFAOYSA-N
XLogP5.67
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69190773
N-[5-[(2-tert-butylpyridine-4-carbonyl)amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119099
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
N-(5-bromo-2-methylphenyl)-2-(methylamino)benzamide
CID 61375909
2-(3-bromoanilino)-N-(2-methylphenyl)pyridine-4-carboxamide
CID 109176186
N,5-dimethyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170200023
N-(3-bromophenyl)-2,4-dimethylpyrimidine-5-carboxamide
CID 92648375
N-[5-(3-bromoanilino)-2-pyridinyl]butanamide
CID 113036004
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbenzamide
CID 43805804
N-(5-bromo-2-methylphenyl)-3-fluoro-2-(methylamino)pyridine-4-carboxamide
CID 105385053

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 69191331) is N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNc1c(C(=O)Nc2cc(Nc3cccc(Br)c3)ccc2C)cnc2[nH]ccc12.
What is the InChIKey of N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RQSWUOYYOHGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-13-6-7-16(27-15-5-3-4-14(23)10-15)11-19(13)28-22(29)18-12-26-21-17(8-9-25-21)20(18)24-2/h3-12,27H,1-2H3,(H,28,29)(H2,24,25,26).
What are the key properties of N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 69191331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).