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

C32H30FN7O3S — CID 137283097

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 137283097) has the molecular formula C32H30FN7O3S and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 137283097
• Molecular Formula: C32H30FN7O3S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H30FN7O3S/c1-32(2,3)31(41)37-22-12-20(15-35-16-22)17-5-6-26-25(13-17)28(40-39-26)27-14-24-23(7-8-36-30(24)38-27)18-9-19(11-21(33)10-18)29(34)44(4,42)43/h5-16,29H,34H2,1-4H3,(H,36,38)(H,37,41)(H,39,40)
• InChIKey: AVKHDADGIDHMRZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 159.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 137283097) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(C(N)S(C)(=O)=O)c6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is AVKHDADGIDHMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3S/c1-32(2,3)31(41)37-22-12-20(15-35-16-22)17-5-6-26-25(13-17)28(40-39-26)27-14-24-23(7-8-36-30(24)38-27)18-9-19(11-21(33)10-18)29(34)44(4,42)43/h5-16,29H,34H2,1-4H3,(H,36,38)(H,37,41)(H,39,40).

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 611.70 g/mol, XLogP of 5.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137283097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).