1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone

C29H25FN6OS — CID 145036663

About 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone (PubChem CID 145036663) has the molecular formula C29H25FN6OS and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 145036663
• Molecular Formula: C29H25FN6OS
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.18
• IUPAC Name: 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(C2=CC=CCc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(C)C)c6)cc45)nc32)s1
• InChI: InChI=1S/C29H25FN6OS/c1-15(2)32-18-10-17(13-31-14-18)20-11-21-24(12-22(20)30)35-36-28(21)29-33-23-7-5-4-6-19(27(23)34-29)26-9-8-25(38-26)16(3)37/h4-6,8-15,32H,7H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: BGWWHIXFOQMVDV-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone (CID 145036663) is 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C2=CC=CCc3[nH]c(-c4n[nH]c5cc(F)c(-c6cncc(NC(C)C)c6)cc45)nc32)s1.

What is the InChIKey of 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone?

The InChIKey is BGWWHIXFOQMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6OS/c1-15(2)32-18-10-17(13-31-14-18)20-11-21-24(12-22(20)30)35-36-28(21)29-33-23-7-5-4-6-19(27(23)34-29)26-9-8-25(38-26)16(3)37/h4-6,8-15,32H,7H2,1-3H3,(H,33,34)(H,35,36).

What are the key properties of 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone has a molecular weight of 524.63 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[6-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1,8-dihydrocyclohepta[d]imidazol-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 145036663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).