(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid

C40H39F4N5O6 — CID 86577045

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 86577045) has the molecular formula C40H39F4N5O6 and a molecular weight of 761.77 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86577045
• Molecular Formula: C40H39F4N5O6
• Molecular Weight: 761.77 g/mol
• Exact Mass: 761.28
• IUPAC Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(-c4ccc5c(c4)ncn5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H38FN5O4.C2HF3O2/c1-20-24-9-8-14-47-34(24)27(39)17-25(20)33-26-18-31(44(7)36(26)42-21(2)32(33)35(37(45)46)48-38(3,4)5)23-12-13-40-28(16-23)22-10-11-30-29(15-22)41-19-43(30)6;3-2(4,5)1(6)7/h10-13,15-19,35H,8-9,14H2,1-7H3,(H,45,46);(H,6,7)/t35-;/m0./s1
• InChIKey: SVAPRDBTSWVRNA-XLQCLRHOSA-N
• XLogP: 8.51
• TPSA: 141.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.77
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid (CID 86577045) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5c(c4)ncn5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SVAPRDBTSWVRNA-XLQCLRHOSA-N. The full InChI is InChI=1S/C38H38FN5O4.C2HF3O2/c1-20-24-9-8-14-47-34(24)27(39)17-25(20)33-26-18-31(44(7)36(26)42-21(2)32(33)35(37(45)46)48-38(3,4)5)23-12-13-40-28(16-23)22-10-11-30-29(15-22)41-19-43(30)6;3-2(4,5)1(6)7/h10-13,15-19,35H,8-9,14H2,1-7H3,(H,45,46);(H,6,7)/t35-;/m0./s1.

What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 761.77 g/mol, XLogP of 8.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86577045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).