N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

C33H33FN8O — CID 137112054

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137112054) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 137112054
• Molecular Formula: C33H33FN8O
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H33FN8O/c1-19(2)33(43)38-25-13-22(17-35-18-25)20-5-6-29-28(14-20)31(41-40-29)30-16-27-26(7-8-37-32(27)39-30)21-11-23(34)15-24(12-21)36-9-10-42(3)4/h5-8,11-19,36H,9-10H2,1-4H3,(H,37,39)(H,38,43)(H,40,41)
• InChIKey: PQEUQUWYKFOJRW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 114.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137112054) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

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

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is PQEUQUWYKFOJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O/c1-19(2)33(43)38-25-13-22(17-35-18-25)20-5-6-29-28(14-20)31(41-40-29)30-16-27-26(7-8-37-32(27)39-30)21-11-23(34)15-24(12-21)36-9-10-42(3)4/h5-8,11-19,36H,9-10H2,1-4H3,(H,37,39)(H,38,43)(H,40,41).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 576.68 g/mol, XLogP of 6.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137112054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).