1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one

C28H28F2N2O3 — CID 160766283

IUPAC1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESC=C(CCOC)Nc1cc(Oc2ccc(CC(=O)Cc3cc(C4CC4)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C28H28F2N2O3/c1-18(10-12-34-2)32-28-17-25(9-11-31-28)35-24-7-5-21(27(30)16-24)14-23(33)15-22-13-20(19-3-4-19)6-8-26(22)29/h5-9,11,13,16-17,19H,1,3-4,10,12,14-15H2,2H3,(H,31,32)
InChIKeyFVUUXMPRGIRHFD-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.35
Rot. Bonds12

About 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one

1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one (PubChem CID 160766283) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one
PubChem CID160766283
Molecular FormulaC28H28F2N2O3
Molecular Weight478.54 g/mol
Exact Mass478.21
IUPAC Name1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESC=C(CCOC)Nc1cc(Oc2ccc(CC(=O)Cc3cc(C4CC4)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C28H28F2N2O3/c1-18(10-12-34-2)32-28-17-25(9-11-31-28)35-24-7-5-21(27(30)16-24)14-23(33)15-22-13-20(19-3-4-19)6-8-26(22)29/h5-9,11,13,16-17,19H,1,3-4,10,12,14-15H2,2H3,(H,31,32)
InChIKeyFVUUXMPRGIRHFD-UHFFFAOYSA-N
XLogP6.35
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-fluoro-4-[3-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 147855444
N-[4-[4-[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 152963716
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
N-[4-[3-fluoro-4-(methylaminomethylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 134409049
N-[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158668032
1-[2-fluoro-4-[[2-[4-[3-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(2-fluoro-5-methylphenyl)propan-2-one
CID 158235230
N-[4-[3-fluoro-4-[[[2-oxo-2-[3-(trifluoromethoxy)anilino]ethylidene]amino]methyl]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 162569637
1-[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 58167802
N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluoro-4-iodobenzamide
CID 121454910
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
ethyl 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
CID 58167778
5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(4-oxobutyl)-1H-pyrrole-3-carboxamide
CID 158489495

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one?
The IUPAC name of 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one (CID 160766283) is 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one.
What is the SMILES notation for 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one?
The canonical SMILES for 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one is C=C(CCOC)Nc1cc(Oc2ccc(CC(=O)Cc3cc(C4CC4)ccc3F)c(F)c2)ccn1.
What is the InChIKey of 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one?
The InChIKey is FVUUXMPRGIRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-18(10-12-34-2)32-28-17-25(9-11-31-28)35-24-7-5-21(27(30)16-24)14-23(33)15-22-13-20(19-3-4-19)6-8-26(22)29/h5-9,11,13,16-17,19H,1,3-4,10,12,14-15H2,2H3,(H,31,32).
What are the key properties of 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one?
1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one has a molecular weight of 478.54 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-2-fluorophenyl)-3-[2-fluoro-4-[[2-(4-methoxybut-1-en-2-ylamino)-4-pyridinyl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 160766283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).