N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

C31H27FN6O2 — CID 137116651

About N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 137116651) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 137116651
• Molecular Formula: C31H27FN6O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H27FN6O2/c1-31(2,3)30(39)35-21-8-19(13-33-14-21)17-5-6-26-24(10-17)29(38-37-26)27-12-23-25(15-34-16-28(23)36-27)18-7-20(32)11-22(9-18)40-4/h5-16,36H,1-4H3,(H,35,39)(H,37,38)
• InChIKey: DEZNCKRWASKNMC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 137116651) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is COc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)c1.

What is the InChIKey of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

The InChIKey is DEZNCKRWASKNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-31(2,3)30(39)35-21-8-19(13-33-14-21)17-5-6-26-24(10-17)29(38-37-26)27-12-23-25(15-34-16-28(23)36-27)18-7-20(32)11-22(9-18)40-4/h5-16,36H,1-4H3,(H,35,39)(H,37,38).

What are the key properties of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 534.60 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137116651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).