(2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H25F2N3O3S — CID 71209342

About (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209342) has the molecular formula C28H25F2N3O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209342
• Molecular Formula: C28H25F2N3O3S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.16
• IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3ncsc3c2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H25F2N3O3S/c1-15-23(25(27(34)35)36-28(2,3)4)24(17-6-8-21-22(12-17)37-14-31-21)18-9-10-33(26(18)32-15)13-16-5-7-19(29)20(30)11-16/h5-12,14,25H,13H2,1-4H3,(H,34,35)/t25-/m0/s1
• InChIKey: HRTBONSTTMBZSN-VWLOTQADSA-N
• XLogP: 6.89
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209342) is (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3ncsc3c2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is HRTBONSTTMBZSN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25F2N3O3S/c1-15-23(25(27(34)35)36-28(2,3)4)24(17-6-8-21-22(12-17)37-14-31-21)18-9-10-33(26(18)32-15)13-16-5-7-19(29)20(30)11-16/h5-12,14,25H,13H2,1-4H3,(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(1,3-benzothiazol-6-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).