methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

C26H24F2N2O3 — CID 126659855

About methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 126659855) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 126659855
• Molecular Formula: C26H24F2N2O3
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.18
• IUPAC Name: methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1c(C)nc2c(ccn2CC2=CCC(F)C(F)=C2)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C26H24F2N2O3/c1-15-23(26(31)32-2)24(18-6-8-22-17(13-18)4-3-11-33-22)19-9-10-30(25(19)29-15)14-16-5-7-20(27)21(28)12-16/h5-6,8-10,12-13,20H,3-4,7,11,14H2,1-2H3
• InChIKey: UUGQSVILPZCWSU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 126659855) is methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(ccn2CC2=CCC(F)C(F)=C2)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is UUGQSVILPZCWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-15-23(26(31)32-2)24(18-6-8-22-17(13-18)4-3-11-33-22)19-9-10-30(25(19)29-15)14-16-5-7-20(27)21(28)12-16/h5-6,8-10,12-13,20H,3-4,7,11,14H2,1-2H3.

What are the key properties of methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate?

methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 126659855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).