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

C19H19F2N3O3 — CID 58086433

IUPACN-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C19H19F2N3O3/c1-3-4-15(25)24-14-6-5-13(20)16(17(14)21)18(26)12-9-23-19-11(12)7-10(27-2)8-22-19/h5-9,18,26H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQKUIZDCZXZJGBF-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.67
Rot. Bonds6

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

N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide (PubChem CID 58086433) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
PubChem CID58086433
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F
InChIInChI=1S/C19H19F2N3O3/c1-3-4-15(25)24-14-6-5-13(20)16(17(14)21)18(26)12-9-23-19-11(12)7-10(27-2)8-22-19/h5-9,18,26H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyQKUIZDCZXZJGBF-UHFFFAOYSA-N
XLogP3.67
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide (CID 58086433) is N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(OC)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
The InChIKey is QKUIZDCZXZJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-3-4-15(25)24-14-6-5-13(20)16(17(14)21)18(26)12-9-23-19-11(12)7-10(27-2)8-22-19/h5-9,18,26H,3-4H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide?
N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide has a molecular weight of 375.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 58086433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).