2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C25H25F2N3O4 — CID 67129013

IUPAC2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32)/t17-/m1/s1
InChIKeyRQBYCRGPVGTVBV-QGZVFWFLSA-N
MW469.49 g/mol
LogP5.23
Rot. Bonds8

About 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129013) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129013
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32)/t17-/m1/s1
InChIKeyRQBYCRGPVGTVBV-QGZVFWFLSA-N
XLogP5.23
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]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-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129013) is 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(OC(F)F)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C.
What is the InChIKey of 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is RQBYCRGPVGTVBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-13-16(11-28-18-7-8-20-17(9-22(31)32)12-33-21(20)10-18)5-4-6-19(13)23-14(2)29-25(30-15(23)3)34-24(26)27/h4-8,10,17,24,28H,9,11-12H2,1-3H3,(H,31,32)/t17-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).