1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

C17H17F2N5O — CID 146642399

IUPAC1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCCCc1ncc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1F
InChIInChI=1S/C17H17F2N5O/c1-2-3-4-14-13(19)6-11(8-20-14)23-17(25)24-15-9-22-16-12(15)5-10(18)7-21-16/h5-9H,2-4H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyYWTWVMHCSFPMNP-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.22
Rot. Bonds5

About 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea

1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (PubChem CID 146642399) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
PubChem CID146642399
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
SMILESCCCCc1ncc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1F
InChIInChI=1S/C17H17F2N5O/c1-2-3-4-14-13(19)6-11(8-20-14)23-17(25)24-15-9-22-16-12(15)5-10(18)7-21-16/h5-9H,2-4H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyYWTWVMHCSFPMNP-UHFFFAOYSA-N
XLogP4.22
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The IUPAC name of 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea (CID 146642399) is 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The canonical SMILES for 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is CCCCc1ncc(NC(=O)Nc2c[nH]c3ncc(F)cc23)cc1F.
What is the InChIKey of 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
The InChIKey is YWTWVMHCSFPMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-2-3-4-14-13(19)6-11(8-20-14)23-17(25)24-15-9-22-16-12(15)5-10(18)7-21-16/h5-9H,2-4H2,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea?
1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea has a molecular weight of 345.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butyl-5-fluoro-3-pyridinyl)-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea is sourced from PubChem (CID 146642399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).