2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid

C27H27F3N2O3 — CID 123891587

IUPAC2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CC3(F)F)c2)c1F
InChIInChI=1S/C27H27F3N2O3/c1-16(31)22-6-4-7-23(26(22)28)19-9-17(10-21(11-19)32-14-20-13-27(20,29)30)15-35-24-8-3-2-5-18(24)12-25(33)34/h2-11,16,20,32H,12-15,31H2,1H3,(H,33,34)
InChIKeyDCCYJCJOOIHYFO-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.79
Rot. Bonds10

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid (PubChem CID 123891587) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
PubChem CID123891587
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CC3(F)F)c2)c1F
InChIInChI=1S/C27H27F3N2O3/c1-16(31)22-6-4-7-23(26(22)28)19-9-17(10-21(11-19)32-14-20-13-27(20,29)30)15-35-24-8-3-2-5-18(24)12-25(33)34/h2-11,16,20,32H,12-15,31H2,1H3,(H,33,34)
InChIKeyDCCYJCJOOIHYFO-UHFFFAOYSA-N
XLogP5.79
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347533
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(cyclopentylmethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778227
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553
1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
CID 141438069

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid (CID 123891587) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(NCC3CC3(F)F)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is DCCYJCJOOIHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-16(31)22-6-4-7-23(26(22)28)19-9-17(10-21(11-19)32-14-20-13-27(20,29)30)15-35-24-8-3-2-5-18(24)12-25(33)34/h2-11,16,20,32H,12-15,31H2,1H3,(H,33,34).
What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 484.52 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 123891587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).