Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate

C₈₀H₇₉F₆IN₆O₁₁ — CID 158767819

About Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate

Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate (PubChem CID 158767819) has the molecular formula C₈₀H₇₉F₆IN₆O₁₁ and a molecular weight of 1541.43 g/mol. Its IUPAC name is bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate
• PubChem CID: 158767819
• Molecular Formula: C₈₀H₇₉F₆IN₆O₁₁
• Molecular Weight: 1541.43 g/mol
• Exact Mass: 1540.48
• IUPAC Name: bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate
• SMILES: COC(=O)[C@@H](O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1I.Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/2C31H32F2N2O4.C18H15F2IN2O3/c2*1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5;1-9-14(16(24)18(25)26-2)15(21)11-5-6-23(17(11)22-9)8-10-3-4-12(19)13(20)7-10/h2*8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37);3-7,16,24H,8H2,1-2H3/t2*28-;16-/m000/s1
• InChIKey: IPMBKKDBLZVEPT-BEHVQQTJSA-N
• XLogP: 17.31
• TPSA: 211.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.43
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?

The IUPAC name of Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate (CID 158767819) is bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate.

What is the SMILES notation for Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?

The canonical SMILES for Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1I.Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?

The InChIKey is IPMBKKDBLZVEPT-BEHVQQTJSA-N. The full InChI is InChI=1S/2C31H32F2N2O4.C18H15F2IN2O3/c2*1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5;1-9-14(16(24)18(25)26-2)15(21)11-5-6-23(17(11)22-9)8-10-3-4-12(19)13(20)7-10/h2*8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37);3-7,16,24H,8H2,1-2H3/t2*28-;16-/m000/s1.

What are the key properties of Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate?

Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate has a molecular weight of 1541.43 g/mol, XLogP of 17.31, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Bis((2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid);methyl (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-iodo-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 158767819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158767819 — identifiers, structure, computed properties (public domain)

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