1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N5O4S — CID 90101590

IUPAC1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#CC1(NS(=O)(=O)c2cnc(OCC3CC3)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C21H20F3N5O4S/c22-21(23,24)14-2-1-3-15(8-14)27-19(30)28-17-9-16(10-26-18(17)33-11-13-4-5-13)34(31,32)29-20(12-25)6-7-20/h1-3,8-10,13,29H,4-7,11H2,(H2,27,28,30)
InChIKeyZZDDATDOFCNHLH-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.87
Rot. Bonds8

About 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101590) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101590
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC Name1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#CC1(NS(=O)(=O)c2cnc(OCC3CC3)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C21H20F3N5O4S/c22-21(23,24)14-2-1-3-15(8-14)27-19(30)28-17-9-16(10-26-18(17)33-11-13-4-5-13)34(31,32)29-20(12-25)6-7-20/h1-3,8-10,13,29H,4-7,11H2,(H2,27,28,30)
InChIKeyZZDDATDOFCNHLH-UHFFFAOYSA-N
XLogP3.87
TPSA133.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101590) is 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is N#CC1(NS(=O)(=O)c2cnc(OCC3CC3)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZZDDATDOFCNHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c22-21(23,24)14-2-1-3-15(8-14)27-19(30)28-17-9-16(10-26-18(17)33-11-13-4-5-13)34(31,32)29-20(12-25)6-7-20/h1-3,8-10,13,29H,4-7,11H2,(H2,27,28,30).
What are the key properties of 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 495.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1-cyanocyclopropyl)sulfamoyl]-2-(cyclopropylmethoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).