3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C42H38F4N6O3S — CID 142512296

About 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 142512296) has the molecular formula C42H38F4N6O3S and a molecular weight of 782.86 g/mol. Its IUPAC name is 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 142512296
• Molecular Formula: C42H38F4N6O3S
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.27
• IUPAC Name: 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: C=CCC1(CCC)CN(c2ncc(C)cc2C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5cccc(C(F)(F)F)n5)c4F)-c4ccccc43)cc2)C1
• InChI: InChI=1S/C42H38F4N6O3S/c1-4-18-41(19-5-2)23-51(24-41)37-30(21-25(3)22-47-37)38(53)48-27-15-13-26(14-16-27)40(55)52-20-17-29-34(43)36(56-35(29)28-9-6-7-10-31(28)52)39(54)50-33-12-8-11-32(49-33)42(44,45)46/h4,6-16,21-22H,1,5,17-20,23-24H2,2-3H3,(H,48,53)(H,49,50,54)
• InChIKey: QKHFMHOYTPGNPB-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 142512296) is 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is C=CCC1(CCC)CN(c2ncc(C)cc2C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5cccc(C(F)(F)F)n5)c4F)-c4ccccc43)cc2)C1.

What is the InChIKey of 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is QKHFMHOYTPGNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F4N6O3S/c1-4-18-41(19-5-2)23-51(24-41)37-30(21-25(3)22-47-37)38(53)48-27-15-13-26(14-16-27)40(55)52-20-17-29-34(43)36(56-35(29)28-9-6-7-10-31(28)52)39(54)50-33-12-8-11-32(49-33)42(44,45)46/h4,6-16,21-22H,1,5,17-20,23-24H2,2-3H3,(H,48,53)(H,49,50,54).

What are the key properties of 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 782.86 g/mol, XLogP of 9.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-6-[4-[[5-methyl-2-(3-prop-2-enyl-3-propylazetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 142512296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).