N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C30H45F2N5O — CID 155347234

About N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 155347234) has the molecular formula C30H45F2N5O and a molecular weight of 529.72 g/mol. Its IUPAC name is N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• PubChem CID: 155347234
• Molecular Formula: C30H45F2N5O
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.36
• IUPAC Name: N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• SMILES: CC1=C(N(C)C(C)CCC(F)F)CCN(CCC2CCC(NC(=O)c3cccc4nn(C)cc34)CC2)CC1
• InChI: InChI=1S/C30H45F2N5O/c1-21-14-17-37(19-16-28(21)36(4)22(2)8-13-29(31)32)18-15-23-9-11-24(12-10-23)33-30(38)25-6-5-7-27-26(25)20-35(3)34-27/h5-7,20,22-24,29H,8-19H2,1-4H3,(H,33,38)
• InChIKey: BQQATQRVYOJQJE-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The IUPAC name of N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 155347234) is N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The canonical SMILES for N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is CC1=C(N(C)C(C)CCC(F)F)CCN(CCC2CCC(NC(=O)c3cccc4nn(C)cc34)CC2)CC1.

What is the InChIKey of N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The InChIKey is BQQATQRVYOJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F2N5O/c1-21-14-17-37(19-16-28(21)36(4)22(2)8-13-29(31)32)18-15-23-9-11-24(12-10-23)33-30(38)25-6-5-7-27-26(25)20-35(3)34-27/h5-7,20,22-24,29H,8-19H2,1-4H3,(H,33,38).

What are the key properties of N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 529.72 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[5,5-difluoropentan-2-yl(methyl)amino]-5-methyl-2,3,6,7-tetrahydroazepin-1-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 155347234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).