4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C26H26F3N5O — CID 69190773

IUPAC4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNc1c(C(=O)Nc2cc(Nc3cccc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C26H26F3N5O/c1-3-4-11-30-23-20-10-12-31-24(20)32-15-21(23)25(35)34-22-14-19(9-8-16(22)2)33-18-7-5-6-17(13-18)26(27,28)29/h5-10,12-15,33H,3-4,11H2,1-2H3,(H,34,35)(H2,30,31,32)
InChIKeyRONPSYJKVKFUGL-UHFFFAOYSA-N
MW481.52 g/mol
LogP7.10
Rot. Bonds8

About 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 69190773) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID69190773
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCCNc1c(C(=O)Nc2cc(Nc3cccc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C26H26F3N5O/c1-3-4-11-30-23-20-10-12-31-24(20)32-15-21(23)25(35)34-22-14-19(9-8-16(22)2)33-18-7-5-6-17(13-18)26(27,28)29/h5-10,12-15,33H,3-4,11H2,1-2H3,(H,34,35)(H2,30,31,32)
InChIKeyRONPSYJKVKFUGL-UHFFFAOYSA-N
XLogP7.10
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69191331
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
N-[5-[(2-tert-butylpyridine-4-carbonyl)amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119099
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-butyl-5-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109224479
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 162642999
N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034847
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 69190773) is 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCCCNc1c(C(=O)Nc2cc(Nc3cccc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12.
What is the InChIKey of 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RONPSYJKVKFUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-3-4-11-30-23-20-10-12-31-24(20)32-15-21(23)25(35)34-22-14-19(9-8-16(22)2)33-18-7-5-6-17(13-18)26(27,28)29/h5-10,12-15,33H,3-4,11H2,1-2H3,(H,34,35)(H2,30,31,32).
What are the key properties of 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 7.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 69190773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).