N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C24H20F4N4O5S — CID 118234004

IUPACN-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O5S/c1-38(35,36)18-9-14(24(26,27)28)8-16(10-18)31-23(34)30-15-4-5-20(19(25)11-15)37-17-6-7-29-21(12-17)32-22(33)13-2-3-13/h4-13H,2-3H2,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyIETSOOJAROKDKW-UHFFFAOYSA-N
MW552.51 g/mol
LogP5.43
Rot. Bonds7

About N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118234004) has the molecular formula C24H20F4N4O5S and a molecular weight of 552.51 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118234004
Molecular FormulaC24H20F4N4O5S
Molecular Weight552.51 g/mol
Exact Mass552.11
IUPAC NameN-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H20F4N4O5S/c1-38(35,36)18-9-14(24(26,27)28)8-16(10-18)31-23(34)30-15-4-5-20(19(25)11-15)37-17-6-7-29-21(12-17)32-22(33)13-2-3-13/h4-13H,2-3H2,1H3,(H,29,32,33)(H2,30,31,34)
InChIKeyIETSOOJAROKDKW-UHFFFAOYSA-N
XLogP5.43
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118234004) is N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is IETSOOJAROKDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O5S/c1-38(35,36)18-9-14(24(26,27)28)8-16(10-18)31-23(34)30-15-4-5-20(19(25)11-15)37-17-6-7-29-21(12-17)32-22(33)13-2-3-13/h4-13H,2-3H2,1H3,(H,29,32,33)(H2,30,31,34).
What are the key properties of N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 552.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118234004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).