(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H29ClF2N2O3 — CID 71576604

About (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576604) has the molecular formula C26H29ClF2N2O3 and a molecular weight of 490.98 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71576604
• Molecular Formula: C26H29ClF2N2O3
• Molecular Weight: 490.98 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(c(C)c(C)n2CC2CC2(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H29ClF2N2O3/c1-13-15(3)31(12-17-11-26(17,28)29)23-19(13)21(16-7-9-18(27)10-8-16)20(14(2)30-23)22(24(32)33)34-25(4,5)6/h7-10,17,22H,11-12H2,1-6H3,(H,32,33)/t17?,22-/m0/s1
• InChIKey: UFHDSWCROSGGJX-UGNFMNBCSA-N
• XLogP: 6.88
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.98
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576604) is (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2CC2(F)F)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is UFHDSWCROSGGJX-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H29ClF2N2O3/c1-13-15(3)31(12-17-11-26(17,28)29)23-19(13)21(16-7-9-18(27)10-8-16)20(14(2)30-23)22(24(32)33)34-25(4,5)6/h7-10,17,22H,11-12H2,1-6H3,(H,32,33)/t17?,22-/m0/s1.

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

(2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 490.98 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-1-[(2,2-difluorocyclopropyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).