8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C33H23F2N5O2S — CID 130249026

About 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130249026) has the molecular formula C33H23F2N5O2S and a molecular weight of 591.64 g/mol. Its IUPAC name is 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 130249026
• Molecular Formula: C33H23F2N5O2S
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.15
• IUPAC Name: 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1cccc(-c3c[nH]c4ncccc34)n1)CC2
• InChI: InChI=1S/C33H23F2N5O2S/c1-18-5-2-7-24(35)29(18)39-32(41)28-15-19-12-14-40(27-16-20(34)10-11-22(27)30(19)43-28)33(42)26-9-3-8-25(38-26)23-17-37-31-21(23)6-4-13-36-31/h2-11,13,15-17H,12,14H2,1H3,(H,36,37)(H,39,41)
• InChIKey: WZZXWPYYTNCRAY-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130249026) is 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(=O)c1cccc(-c3c[nH]c4ncccc34)n1)CC2.

What is the InChIKey of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is WZZXWPYYTNCRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N5O2S/c1-18-5-2-7-24(35)29(18)39-32(41)28-15-19-12-14-40(27-16-20(34)10-11-22(27)30(19)43-28)33(42)26-9-3-8-25(38-26)23-17-37-31-21(23)6-4-13-36-31/h2-11,13,15-17H,12,14H2,1H3,(H,36,37)(H,39,41).

What are the key properties of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 591.64 g/mol, XLogP of 7.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130249026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).