1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

C30H30FN5O3S — CID 123196049

IUPAC1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2-c2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C30H30FN5O3S/c31-25-8-13-29(28(18-25)24-7-3-5-22(17-24)21-36-15-1-2-16-36)40(38,39)35-27-11-9-26(10-12-27)34-30(37)33-20-23-6-4-14-32-19-23/h3-14,17-19,35H,1-2,15-16,20-21H2,(H2,33,34,37)
InChIKeyFQURNPAOXKIGCV-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.61
Rot. Bonds9

About 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 123196049) has the molecular formula C30H30FN5O3S and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID123196049
Molecular FormulaC30H30FN5O3S
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2-c2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C30H30FN5O3S/c31-25-8-13-29(28(18-25)24-7-3-5-22(17-24)21-36-15-1-2-16-36)40(38,39)35-27-11-9-26(10-12-27)34-30(37)33-20-23-6-4-14-32-19-23/h3-14,17-19,35H,1-2,15-16,20-21H2,(H2,33,34,37)
InChIKeyFQURNPAOXKIGCV-UHFFFAOYSA-N
XLogP5.61
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

2-chloro-4-fluoro-5-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 152757189
1-[4-[(5-fluoro-3-pyridinyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611256
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
1-[4-[(4-aminonaphthalen-1-yl)sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 72544237
1-[4-[2-[2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123330803
1-[4-[(3-methylsulfonylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610832
1-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928237
1-(pyridin-3-ylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]urea
CID 66611194
2-(4-methylpiperazin-1-yl)-N-[4-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfamoyl]naphthalen-1-yl]acetamide
CID 152755014
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 159798151
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 123196049) is 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2-c2cccc(CN3CCCC3)c2)cc1.
What is the InChIKey of 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FQURNPAOXKIGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3S/c31-25-8-13-29(28(18-25)24-7-3-5-22(17-24)21-36-15-1-2-16-36)40(38,39)35-27-11-9-26(10-12-27)34-30(37)33-20-23-6-4-14-32-19-23/h3-14,17-19,35H,1-2,15-16,20-21H2,(H2,33,34,37).
What are the key properties of 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 559.67 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-fluoro-2-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylamino]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 123196049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).