7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide

C30H35F4N5O — CID 155347501

About 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide

7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide (PubChem CID 155347501) has the molecular formula C30H35F4N5O and a molecular weight of 557.64 g/mol. Its IUPAC name is 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide
• PubChem CID: 155347501
• Molecular Formula: C30H35F4N5O
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.28
• IUPAC Name: 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide
• SMILES: Cn1cc2c(C(=O)/N=C/C3CCC(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)ccc(F)c2n1
• InChI: InChI=1S/C30H35F4N5O/c1-38-19-25-24(8-9-26(31)28(25)37-38)29(40)35-18-21-4-2-20(3-5-21)11-15-39-16-12-22-6-7-23(10-14-30(32,33)34)36-27(22)13-17-39/h6-9,18-21H,2-5,10-17H2,1H3/b35-18+
• InChIKey: FUQYWNQSBTZVIT-MWBNBJEGSA-N
• XLogP: 6.11
• TPSA: 63.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide?

The IUPAC name of 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide (CID 155347501) is 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide.

What is the SMILES notation for 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide?

The canonical SMILES for 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide is Cn1cc2c(C(=O)/N=C/C3CCC(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)ccc(F)c2n1.

What is the InChIKey of 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide?

The InChIKey is FUQYWNQSBTZVIT-MWBNBJEGSA-N. The full InChI is InChI=1S/C30H35F4N5O/c1-38-19-25-24(8-9-26(31)28(25)37-38)29(40)35-18-21-4-2-20(3-5-21)11-15-39-16-12-22-6-7-23(10-14-30(32,33)34)36-27(22)13-17-39/h6-9,18-21H,2-5,10-17H2,1H3/b35-18+.

What are the key properties of 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide?

7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]indazole-4-carboxamide is sourced from PubChem (CID 155347501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).