2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H30FN3O4 — CID 67128994

IUPAC2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1-c1cnc(N2CCOCC2)c(F)c1
InChIInChI=1S/C28H30FN3O4/c1-17-3-4-19(14-30-22-5-6-23-21(12-26(33)34)16-36-25(23)13-22)18(2)27(17)20-11-24(29)28(31-15-20)32-7-9-35-10-8-32/h3-6,11,13,15,21,30H,7-10,12,14,16H2,1-2H3,(H,33,34)/t21-/m1/s1
InChIKeyQCPDVCIDOAHUIM-OAQYLSRUSA-N
MW491.56 g/mol
LogP4.90
Rot. Bonds7

About 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67128994) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67128994
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1-c1cnc(N2CCOCC2)c(F)c1
InChIInChI=1S/C28H30FN3O4/c1-17-3-4-19(14-30-22-5-6-23-21(12-26(33)34)16-36-25(23)13-22)18(2)27(17)20-11-24(29)28(31-15-20)32-7-9-35-10-8-32/h3-6,11,13,15,21,30H,7-10,12,14,16H2,1-2H3,(H,33,34)/t21-/m1/s1
InChIKeyQCPDVCIDOAHUIM-OAQYLSRUSA-N
XLogP4.90
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67128994) is 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1-c1cnc(N2CCOCC2)c(F)c1.
What is the InChIKey of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is QCPDVCIDOAHUIM-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-17-3-4-19(14-30-22-5-6-23-21(12-26(33)34)16-36-25(23)13-22)18(2)27(17)20-11-24(29)28(31-15-20)32-7-9-35-10-8-32/h3-6,11,13,15,21,30H,7-10,12,14,16H2,1-2H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 491.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67128994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).