(2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41FN6O5 — CID 86579401

About (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579401) has the molecular formula C34H41FN6O5 and a molecular weight of 632.74 g/mol. Its IUPAC name is (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86579401
• Molecular Formula: C34H41FN6O5
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.31
• IUPAC Name: (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(-c3nnc(N4CCN(C5CC5)CC4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C34H41FN6O5/c1-18-21-8-7-15-44-28(21)24(35)16-22(18)27-23-17-25(31-37-38-33(45-31)41-13-11-40(12-14-41)20-9-10-20)39(6)30(23)36-19(2)26(27)29(32(42)43)46-34(3,4)5/h16-17,20,29H,7-15H2,1-6H3,(H,42,43)/t29-/m0/s1
• InChIKey: GIGDIUPXPYVKAY-LJAQVGFWSA-N
• XLogP: 5.60
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579401) is (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3nnc(N4CCN(C5CC5)CC4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GIGDIUPXPYVKAY-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41FN6O5/c1-18-21-8-7-15-44-28(21)24(35)16-22(18)27-23-17-25(31-37-38-33(45-31)41-13-11-40(12-14-41)20-9-10-20)39(6)30(23)36-19(2)26(27)29(32(42)43)46-34(3,4)5/h16-17,20,29H,7-15H2,1-6H3,(H,42,43)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.74 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[5-(4-cyclopropylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).