N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

C29H26F2N6O — CID 70652997

About N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide

N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (PubChem CID 70652997) has the molecular formula C29H26F2N6O and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
• PubChem CID: 70652997
• Molecular Formula: C29H26F2N6O
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
• SMILES: Cn1cc2cc(-c3n[nH]c4ccc(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1
• InChI: InChI=1S/C29H26F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-8,11-12,14,16,26-27H,9-10,13,15H2,1H3,(H,32,38)(H,33,34)/t16-,26?,27-/m1/s1
• InChIKey: OPFVKXUTFNNWJC-NBKJKRPPSA-N
• XLogP: 4.79
• TPSA: 78.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?

The IUPAC name of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide (CID 70652997) is N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide.

What is the SMILES notation for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is Cn1cc2cc(-c3n[nH]c4ccc(C(=O)NC5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1.

What is the InChIKey of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?

The InChIKey is OPFVKXUTFNNWJC-NBKJKRPPSA-N. The full InChI is InChI=1S/C29H26F2N6O/c1-36-14-19-11-17(5-7-24(19)35-36)28-20-12-18(6-8-25(20)33-34-28)29(38)32-26-9-16-10-27(26)37(13-16)15-21-22(30)3-2-4-23(21)31/h2-8,11-12,14,16,26-27H,9-10,13,15H2,1H3,(H,32,38)(H,33,34)/t16-,26?,27-/m1/s1.

What are the key properties of N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide?

N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4R)-2-[(2,6-difluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-6-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).