N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C24H19F4N5O2 — CID 25119102

IUPACN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNc1c(C(=O)Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C24H19F4N5O2/c1-12-3-4-16(32-22(34)13-7-14(24(26,27)28)9-15(25)8-13)10-19(12)33-23(35)18-11-31-21-17(5-6-30-21)20(18)29-2/h3-11H,1-2H3,(H,32,34)(H,33,35)(H2,29,30,31)
InChIKeyWXCOBQMLSZELAN-UHFFFAOYSA-N
MW485.44 g/mol
LogP5.58
Rot. Bonds5

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

N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 25119102) has the molecular formula C24H19F4N5O2 and a molecular weight of 485.44 g/mol. Its IUPAC name is N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID25119102
Molecular FormulaC24H19F4N5O2
Molecular Weight485.44 g/mol
Exact Mass485.15
IUPAC NameN-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNc1c(C(=O)Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C24H19F4N5O2/c1-12-3-4-16(32-22(34)13-7-14(24(26,27)28)9-15(25)8-13)10-19(12)33-23(35)18-11-31-21-17(5-6-30-21)20(18)29-2/h3-11H,1-2H3,(H,32,34)(H,33,35)(H2,29,30,31)
InChIKeyWXCOBQMLSZELAN-UHFFFAOYSA-N
XLogP5.58
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(2-tert-butylpyridine-4-carbonyl)amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119099
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-(3-morpholin-4-ylpropylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25121914
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[5-(3-bromoanilino)-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69191331
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
4-(butylamino)-N-[2-methyl-5-[3-(trifluoromethyl)anilino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 69190773
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 25119102) is N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNc1c(C(=O)Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12.
What is the InChIKey of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is WXCOBQMLSZELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O2/c1-12-3-4-16(32-22(34)13-7-14(24(26,27)28)9-15(25)8-13)10-19(12)33-23(35)18-11-31-21-17(5-6-30-21)20(18)29-2/h3-11H,1-2H3,(H,32,34)(H,33,35)(H2,29,30,31).
What are the key properties of N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 5.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 25119102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).