4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide

C29H32BrFN6O4 — CID 71102638

IUPAC4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide
SMILESCCCCC(=O)NCC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(Br)cc3F)cc(=O)n2C)c1
InChIInChI=1S/C29H32BrFN6O4/c1-3-4-8-24(38)32-16-25(39)33-19-6-5-7-20(14-19)34-28-27(29(41)35-18-10-11-18)23(15-26(40)37(28)2)36-22-12-9-17(30)13-21(22)31/h5-7,9,12-15,18,34,36H,3-4,8,10-11,16H2,1-2H3,(H,32,38)(H,33,39)(H,35,41)
InChIKeyWYZKXONSTMAGDW-UHFFFAOYSA-N
MW627.52 g/mol
LogP4.91
Rot. Bonds12

About 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide

4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide (PubChem CID 71102638) has the molecular formula C29H32BrFN6O4 and a molecular weight of 627.52 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide
PubChem CID71102638
Molecular FormulaC29H32BrFN6O4
Molecular Weight627.52 g/mol
Exact Mass626.17
IUPAC Name4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide
SMILESCCCCC(=O)NCC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(Br)cc3F)cc(=O)n2C)c1
InChIInChI=1S/C29H32BrFN6O4/c1-3-4-8-24(38)32-16-25(39)33-19-6-5-7-20(14-19)34-28-27(29(41)35-18-10-11-18)23(15-26(40)37(28)2)36-22-12-9-17(30)13-21(22)31/h5-7,9,12-15,18,34,36H,3-4,8,10-11,16H2,1-2H3,(H,32,38)(H,33,39)(H,35,41)
InChIKeyWYZKXONSTMAGDW-UHFFFAOYSA-N
XLogP4.91
TPSA133.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.52
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide (CID 71102638) is 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide is CCCCC(=O)NCC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(Br)cc3F)cc(=O)n2C)c1.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide?
The InChIKey is WYZKXONSTMAGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN6O4/c1-3-4-8-24(38)32-16-25(39)33-19-6-5-7-20(14-19)34-28-27(29(41)35-18-10-11-18)23(15-26(40)37(28)2)36-22-12-9-17(30)13-21(22)31/h5-7,9,12-15,18,34,36H,3-4,8,10-11,16H2,1-2H3,(H,32,38)(H,33,39)(H,35,41).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide?
4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide has a molecular weight of 627.52 g/mol, XLogP of 4.91, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 71102638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).