2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H25N3O3 — CID 67129254

IUPAC2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc2ccccn2c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C26H25N3O3/c1-16-18(6-5-7-21(16)26-17(2)28-24-8-3-4-11-29(24)26)14-27-20-9-10-22-19(12-25(30)31)15-32-23(22)13-20/h3-11,13,19,27H,12,14-15H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyBTCVMMAVMFCPLB-LJQANCHMSA-N
MW427.50 g/mol
LogP5.18
Rot. Bonds6

About 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129254) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129254
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc2ccccn2c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C26H25N3O3/c1-16-18(6-5-7-21(16)26-17(2)28-24-8-3-4-11-29(24)26)14-27-20-9-10-22-19(12-25(30)31)15-32-23(22)13-20/h3-11,13,19,27H,12,14-15H2,1-2H3,(H,30,31)/t19-/m1/s1
InChIKeyBTCVMMAVMFCPLB-LJQANCHMSA-N
XLogP5.18
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129254) is 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc2ccccn2c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C.
What is the InChIKey of 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BTCVMMAVMFCPLB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16-18(6-5-7-21(16)26-17(2)28-24-8-3-4-11-29(24)26)14-27-20-9-10-22-19(12-25(30)31)15-32-23(22)13-20/h3-11,13,19,27H,12,14-15H2,1-2H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).