N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C35H36FN7O2 — CID 137312974

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137312974) has the molecular formula C35H36FN7O2 and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137312974
• Molecular Formula: C35H36FN7O2
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.29
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C35H36FN7O2/c1-35(2,3)18-32(44)39-25-13-23(19-37-20-25)21-6-7-30-27(15-21)34(42-41-30)31-17-28-29(40-31)8-9-38-33(28)22-12-24(36)16-26(14-22)45-11-10-43(4)5/h6-9,12-17,19-20,40H,10-11,18H2,1-5H3,(H,39,44)(H,41,42)
• InChIKey: ZSMMQTCIJNFDSN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137312974) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)c1.

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

The InChIKey is ZSMMQTCIJNFDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O2/c1-35(2,3)18-32(44)39-25-13-23(19-37-20-25)21-6-7-30-27(15-21)34(42-41-30)31-17-28-29(40-31)8-9-38-33(28)22-12-24(36)16-26(14-22)45-11-10-43(4)5/h6-9,12-17,19-20,40H,10-11,18H2,1-5H3,(H,39,44)(H,41,42).

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 605.72 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137312974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).