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

C27H24FN7O — CID 145036492

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

2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine (PubChem CID 145036492) has the molecular formula C27H24FN7O and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine.

Molecular Properties

• Compound Name: 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine
• PubChem CID: 145036492
• Molecular Formula: C27H24FN7O
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.20
• IUPAC Name: 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine
• SMILES: CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CC(N)=CC=C5c4ccoc4)c3c2F)c1
• InChI: InChI=1S/C27H24FN7O/c1-14(2)31-18-9-16(11-30-12-18)19-5-6-21-23(24(19)28)26(35-34-21)27-32-22-10-17(29)3-4-20(25(22)33-27)15-7-8-36-13-15/h3-9,11-14,31H,10,29H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: ZEZHOGBCFVZELJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 121.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine (CID 145036492) is 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine.

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

The canonical SMILES for 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine is CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CC(N)=CC=C5c4ccoc4)c3c2F)c1.

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

The InChIKey is ZEZHOGBCFVZELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O/c1-14(2)31-18-9-16(11-30-12-18)19-5-6-21-23(24(19)28)26(35-34-21)27-32-22-10-17(29)3-4-20(25(22)33-27)15-7-8-36-13-15/h3-9,11-14,31H,10,29H2,1-2H3,(H,32,33)(H,34,35).

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

2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine has a molecular weight of 481.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-8-(furan-3-yl)-3,4-dihydrocyclohepta[d]imidazol-5-amine is sourced from PubChem (CID 145036492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).