N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C39H29ClF5N5O4S — CID 137388994

About N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137388994) has the molecular formula C39H29ClF5N5O4S and a molecular weight of 794.20 g/mol. Its IUPAC name is N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• PubChem CID: 137388994
• Molecular Formula: C39H29ClF5N5O4S
• Molecular Weight: 794.20 g/mol
• Exact Mass: 793.15
• IUPAC Name: N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
• SMILES: O=C(Nc1c(F)cc(F)cc1Cl)c1cc2c(s1)-c1c(cc(F)c(F)c1F)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C39H29ClF5N5O4S/c40-25-15-22(41)16-27(43)33(25)48-37(52)29-14-21-7-11-50(28-17-26(42)31(44)32(45)30(28)34(21)55-29)38(53)20-3-5-23(6-4-20)47-36(51)24-2-1-10-46-35(24)49-18-39(19-49)8-12-54-13-9-39/h1-6,10,14-17H,7-9,11-13,18-19H2,(H,47,51)(H,48,52)
• InChIKey: AAEXUJPNOHZGAH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.20
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The IUPAC name of N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137388994) is N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

What is the SMILES notation for N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The canonical SMILES for N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cc(F)cc1Cl)c1cc2c(s1)-c1c(cc(F)c(F)c1F)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

The InChIKey is AAEXUJPNOHZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29ClF5N5O4S/c40-25-15-22(41)16-27(43)33(25)48-37(52)29-14-21-7-11-50(28-17-26(42)31(44)32(45)30(28)34(21)55-29)38(53)20-3-5-23(6-4-20)47-36(51)24-2-1-10-46-35(24)49-18-39(19-49)8-12-54-13-9-39/h1-6,10,14-17H,7-9,11-13,18-19H2,(H,47,51)(H,48,52).

What are the key properties of N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?

N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 794.20 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4,6-difluorophenyl)-8,9,10-trifluoro-6-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).