N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide

C31H29FN8O3S — CID 137313094

About N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (PubChem CID 137313094) has the molecular formula C31H29FN8O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• PubChem CID: 137313094
• Molecular Formula: C31H29FN8O3S
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide
• SMILES: CN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H29FN8O3S/c1-40(2)16-28(41)36-22-11-20(14-34-15-22)17-4-5-26-23(12-17)30(39-38-26)27-13-24-25(37-27)6-7-35-29(24)18-8-19(10-21(32)9-18)31(33)44(3,42)43/h4-15,31,37H,16,33H2,1-3H3,(H,36,41)(H,38,39)
• InChIKey: ORNZZHATEIKZOW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 162.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide (CID 137313094) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

The InChIKey is ORNZZHATEIKZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3S/c1-40(2)16-28(41)36-22-11-20(14-34-15-22)17-4-5-26-23(12-17)30(39-38-26)27-13-24-25(37-27)6-7-35-29(24)18-8-19(10-21(32)9-18)31(33)44(3,42)43/h4-15,31,37H,16,33H2,1-3H3,(H,36,41)(H,38,39).

What are the key properties of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide?

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide has a molecular weight of 612.69 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 137313094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).