N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

C27H23F4N5O4 — CID 118233969

IUPACN-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CCCC2=O)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C27H23F4N5O4/c28-21-13-17(5-6-22(21)40-20-7-8-32-23(14-20)35-25(38)15-3-4-15)33-26(39)34-18-10-16(27(29,30)31)11-19(12-18)36-9-1-2-24(36)37/h5-8,10-15H,1-4,9H2,(H,32,35,38)(H2,33,34,39)
InChIKeyJFYUBWFIZUZXMV-UHFFFAOYSA-N
MW557.50 g/mol
LogP6.15
Rot. Bonds7

About N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 118233969) has the molecular formula C27H23F4N5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID118233969
Molecular FormulaC27H23F4N5O4
Molecular Weight557.50 g/mol
Exact Mass557.17
IUPAC NameN-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(N2CCCC2=O)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C27H23F4N5O4/c28-21-13-17(5-6-22(21)40-20-7-8-32-23(14-20)35-25(38)15-3-4-15)33-26(39)34-18-10-16(27(29,30)31)11-19(12-18)36-9-1-2-24(36)37/h5-8,10-15H,1-4,9H2,(H,32,35,38)(H2,33,34,39)
InChIKeyJFYUBWFIZUZXMV-UHFFFAOYSA-N
XLogP6.15
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-fluoro-4-[[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233810
N-[4-[2-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233803
ethyl 3-[3-[[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylamino]-5-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 118233511
N-[4-[2-fluoro-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233904
N-[4-[4-[[3-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233816
N-[4-[2-fluoro-4-[3-[3-(4-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 161070346
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 66729314
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(3-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66729039
N-[4-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 162664657
N-[4-[4-[3-[3-(1-cyclopropylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147284415
N-[4-[[5-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]-2-pyridinyl]oxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118233980
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide (CID 118233969) is N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is O=C(Nc1cc(N2CCCC2=O)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(NC(=O)C3CC3)c2)c(F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is JFYUBWFIZUZXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4/c28-21-13-17(5-6-22(21)40-20-7-8-32-23(14-20)35-25(38)15-3-4-15)33-26(39)34-18-10-16(27(29,30)31)11-19(12-18)36-9-1-2-24(36)37/h5-8,10-15H,1-4,9H2,(H,32,35,38)(H2,33,34,39).
What are the key properties of N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 557.50 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 118233969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).