N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide

C23H20F2N4O — CID 58086697

IUPACN-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C23H20F2N4O/c1-2-4-21(30)29-20-7-6-19(24)18(22(20)25)10-16-13-28-23-17(16)9-15(12-27-23)14-5-3-8-26-11-14/h3,5-9,11-13H,2,4,10H2,1H3,(H,27,28)(H,29,30)
InChIKeyJQDVPKZIGUJGPY-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.23
Rot. Bonds6

About N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide

N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide (PubChem CID 58086697) has the molecular formula C23H20F2N4O and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
PubChem CID58086697
Molecular FormulaC23H20F2N4O
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C23H20F2N4O/c1-2-4-21(30)29-20-7-6-19(24)18(22(20)25)10-16-13-28-23-17(16)9-15(12-27-23)14-5-3-8-26-11-14/h3,5-9,11-13H,2,4,10H2,1H3,(H,27,28)(H,29,30)
InChIKeyJQDVPKZIGUJGPY-UHFFFAOYSA-N
XLogP5.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The IUPAC name of N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide (CID 58086697) is N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide.
What is the SMILES notation for N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The canonical SMILES for N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The InChIKey is JQDVPKZIGUJGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O/c1-2-4-21(30)29-20-7-6-19(24)18(22(20)25)10-16-13-28-23-17(16)9-15(12-27-23)14-5-3-8-26-11-14/h3,5-9,11-13H,2,4,10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide has a molecular weight of 406.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 58086697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).