methyl 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]acetate

C32H34F2N2O4 — CID 78038958

About methyl 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]acetate

methyl 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]acetate (PubChem CID 78038958) has the molecular formula C32H34F2N2O4 and a molecular weight of 548.63 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

• Compound Name: methyl 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]acetate
• PubChem CID: 78038958
• Molecular Formula: C32H34F2N2O4
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.25
• IUPAC Name: methyl 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]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc2c(c1C)CCCO2
• InChI: InChI=1S/C32H34F2N2O4/c1-18-21-8-7-15-39-26(21)12-10-22(18)28-23-13-14-36(17-20-9-11-24(33)25(34)16-20)30(23)35-19(2)27(28)29(31(37)38-6)40-32(3,4)5/h9-14,16,29H,7-8,15,17H2,1-6H3
• InChIKey: MURNLVYYOVKOIJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?

The IUPAC name of methyl 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]acetate (CID 78038958) is methyl 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]acetate.

What is the SMILES notation for methyl 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]acetate?

The canonical SMILES for methyl 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]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(ccn2Cc2ccc(F)c(F)c2)c1-c1ccc2c(c1C)CCCO2.

What is the InChIKey of methyl 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]acetate?

The InChIKey is MURNLVYYOVKOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N2O4/c1-18-21-8-7-15-39-26(21)12-10-22(18)28-23-13-14-36(17-20-9-11-24(33)25(34)16-20)30(23)35-19(2)27(28)29(31(37)38-6)40-32(3,4)5/h9-14,16,29H,7-8,15,17H2,1-6H3.

What are the key properties of methyl 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]acetate?

methyl 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]acetate has a molecular weight of 548.63 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetate is sourced from PubChem (CID 78038958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).