1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea

C18H19BFN5O — CID 143489321

IUPAC1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
SMILESN#CB1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)CC1
InChIInChI=1S/C18H19BFN5O/c20-17-14(12-25-9-6-19(13-21)7-10-25)3-1-5-16(17)24-18(26)23-15-4-2-8-22-11-15/h1-5,8,11H,6-7,9-10,12H2,(H2,23,24,26)
InChIKeyXSMQDNBNAAJLEN-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.24
Rot. Bonds4

About 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea

1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea (PubChem CID 143489321) has the molecular formula C18H19BFN5O and a molecular weight of 351.19 g/mol. Its IUPAC name is 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
PubChem CID143489321
Molecular FormulaC18H19BFN5O
Molecular Weight351.19 g/mol
Exact Mass351.17
IUPAC Name1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea
SMILESN#CB1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)CC1
InChIInChI=1S/C18H19BFN5O/c20-17-14(12-25-9-6-19(13-21)7-10-25)3-1-5-16(17)24-18(26)23-15-4-2-8-22-11-15/h1-5,8,11H,6-7,9-10,12H2,(H2,23,24,26)
InChIKeyXSMQDNBNAAJLEN-UHFFFAOYSA-N
XLogP3.24
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]piperazin-1-yl]methanesulfinic acid
CID 174539782
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192
1-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 66677011
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
1-[2-fluoro-3-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 68548645
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
3-(pyridin-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743150

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea (CID 143489321) is 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea is N#CB1CCN(Cc2cccc(NC(=O)Nc3cccnc3)c2F)CC1.
What is the InChIKey of 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea?
The InChIKey is XSMQDNBNAAJLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFN5O/c20-17-14(12-25-9-6-19(13-21)7-10-25)3-1-5-16(17)24-18(26)23-15-4-2-8-22-11-15/h1-5,8,11H,6-7,9-10,12H2,(H2,23,24,26).
What are the key properties of 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea?
1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea has a molecular weight of 351.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-cyano-1,4-azaborinan-1-yl)methyl]-2-fluorophenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 143489321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).