2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C31H29F4N3O2 — CID 167978741

About 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 167978741) has the molecular formula C31H29F4N3O2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• PubChem CID: 167978741
• Molecular Formula: C31H29F4N3O2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• SMILES: COCC(NCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H29F4N3O2/c1-40-18-28(21-9-14-26(34)27(35)16-21)36-17-29(39)38-31(20-7-12-24(33)13-8-20)25-4-2-3-22(30(25)37-38)15-19-5-10-23(32)11-6-19/h5-16,25,28,31,36H,2-4,17-18H2,1H3/b22-15-
• InChIKey: BOHQDOQTTHFZJH-JCMHNJIXSA-N
• XLogP: 6.34
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The IUPAC name of 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 167978741) is 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The canonical SMILES for 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is COCC(NCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccc(F)c(F)c1.

What is the InChIKey of 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The InChIKey is BOHQDOQTTHFZJH-JCMHNJIXSA-N. The full InChI is InChI=1S/C31H29F4N3O2/c1-40-18-28(21-9-14-26(34)27(35)16-21)36-17-29(39)38-31(20-7-12-24(33)13-8-20)25-4-2-3-22(30(25)37-38)15-19-5-10-23(32)11-6-19/h5-16,25,28,31,36H,2-4,17-18H2,1H3/b22-15-.

What are the key properties of 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 551.58 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 167978741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).