5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide

C28H27FN4O2S — CID 67081534

About 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide

5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide (PubChem CID 67081534) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide
• PubChem CID: 67081534
• Molecular Formula: C28H27FN4O2S
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.18
• IUPAC Name: 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide
• SMILES: Cc1cccc(-c2sc(C)nc2C(=O)N2C(CNC(=O)c3cc4cc(F)ccc4n3C)CC3C[C@@H]32)c1
• InChI: InChI=1S/C28H27FN4O2S/c1-15-5-4-6-17(9-15)26-25(31-16(2)36-26)28(35)33-21(11-19-12-23(19)33)14-30-27(34)24-13-18-10-20(29)7-8-22(18)32(24)3/h4-10,13,19,21,23H,11-12,14H2,1-3H3,(H,30,34)/t19?,21?,23-/m0/s1
• InChIKey: QXXLUBQLXMROMY-IRSIHTCSSA-N
• XLogP: 5.09
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide?

The IUPAC name of 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide (CID 67081534) is 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide.

What is the SMILES notation for 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide?

The canonical SMILES for 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide is Cc1cccc(-c2sc(C)nc2C(=O)N2C(CNC(=O)c3cc4cc(F)ccc4n3C)CC3C[C@@H]32)c1.

What is the InChIKey of 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide?

The InChIKey is QXXLUBQLXMROMY-IRSIHTCSSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-15-5-4-6-17(9-15)26-25(31-16(2)36-26)28(35)33-21(11-19-12-23(19)33)14-30-27(34)24-13-18-10-20(29)7-8-22(18)32(24)3/h4-10,13,19,21,23H,11-12,14H2,1-3H3,(H,30,34)/t19?,21?,23-/m0/s1.

What are the key properties of 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide?

5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-methyl-N-[[(1S)-2-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]methyl]indole-2-carboxamide is sourced from PubChem (CID 67081534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).