N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

C26H21F6N5O3 — CID 118233816

IUPACN-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CC(F)(F)C2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F
InChIInChI=1S/C26H21F6N5O3/c27-20-10-18(40-19-5-6-33-22(11-19)36-23(38)14-1-2-14)3-4-21(20)35-24(39)34-16-7-15(26(30,31)32)8-17(9-16)37-12-25(28,29)13-37/h3-11,14H,1-2,12-13H2,(H,33,36,38)(H2,34,35,39)
InChIKeyWFNBWWZDVNXSRQ-UHFFFAOYSA-N
MW565.47 g/mol
LogP6.48
Rot. Bonds7

About N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233816) has the molecular formula C26H21F6N5O3 and a molecular weight of 565.47 g/mol. Its IUPAC name is N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233816
Molecular FormulaC26H21F6N5O3
Molecular Weight565.47 g/mol
Exact Mass565.15
IUPAC NameN-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CC(F)(F)C2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F
InChIInChI=1S/C26H21F6N5O3/c27-20-10-18(40-19-5-6-33-22(11-19)36-23(38)14-1-2-14)3-4-21(20)35-24(39)34-16-7-15(26(30,31)32)8-17(9-16)37-12-25(28,29)13-37/h3-11,14H,1-2,12-13H2,(H,33,36,38)(H2,34,35,39)
InChIKeyWFNBWWZDVNXSRQ-UHFFFAOYSA-N
XLogP6.48
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233698
N-[4-[3-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233838
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233969
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
N-[4-[3-fluoro-4-(methylaminomethylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 134409049
N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
N-[4-[[5-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233980
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66728959
N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 161070346
N-[4-[[6-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233799

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233816) is N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cc(N2CC(F)(F)C2)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)cc1F.
What is the InChIKey of N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is WFNBWWZDVNXSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O3/c27-20-10-18(40-19-5-6-33-22(11-19)36-23(38)14-1-2-14)3-4-21(20)35-24(39)34-16-7-15(26(30,31)32)8-17(9-16)37-12-25(28,29)13-37/h3-11,14H,1-2,12-13H2,(H,33,36,38)(H2,34,35,39).
What are the key properties of N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 565.47 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).