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

C24H23F2N5O2 — CID 58065945

IUPAC1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O2/c1-2-3-9-28-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-13-30-23-16(17)10-15(12-29-23)14-5-4-8-27-11-14/h4-8,10-13,22,32H,2-3,9H2,1H3,(H,29,30)(H2,28,31,33)
InChIKeyZNGPXOIDSBSXSD-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.91
Rot. Bonds7

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

1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (PubChem CID 58065945) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
PubChem CID58065945
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C24H23F2N5O2/c1-2-3-9-28-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-13-30-23-16(17)10-15(12-29-23)14-5-4-8-27-11-14/h4-8,10-13,22,32H,2-3,9H2,1H3,(H,29,30)(H2,28,31,33)
InChIKeyZNGPXOIDSBSXSD-UHFFFAOYSA-N
XLogP4.91
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea (CID 58065945) is 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is CCCCNC(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
The InChIKey is ZNGPXOIDSBSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-2-3-9-28-24(33)31-19-7-6-18(25)20(21(19)26)22(32)17-13-30-23-16(17)10-15(12-29-23)14-5-4-8-27-11-14/h4-8,10-13,22,32H,2-3,9H2,1H3,(H,29,30)(H2,28,31,33).
What are the key properties of 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea?
1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea has a molecular weight of 451.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 58065945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).