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

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Related Compounds

1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576822
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
ethane;5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 155733447
3-butyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 165464603
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2,4-difluorophenyl]-3-(4-fluorophenyl)urea
CID 58086230
1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 171401460
1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576759
N-[2-(3,5-difluoro-2-pyridinyl)ethyl]acetamide
CID 69198720
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772
1-(2,4-difluorophenyl)-3-(2-ethoxypyrimidin-5-yl)urea
CID 122301865

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).