N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C36H38FN7 — CID 137088425

About N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137088425) has the molecular formula C36H38FN7 and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137088425
• Molecular Formula: C36H38FN7
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C36H38FN7/c1-22(2)13-23(3)40-29-16-26(20-38-21-29)24-9-10-34-32(17-24)36(43-42-34)35-19-31-30(7-6-8-33(31)41-35)25-14-27(37)18-28(15-25)39-11-12-44(4)5/h6-10,14-22,39-41H,3,11-13H2,1-2,4-5H3,(H,42,43)
• InChIKey: ZQKDNCBFTUAYRP-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137088425) is N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is ZQKDNCBFTUAYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7/c1-22(2)13-23(3)40-29-16-26(20-38-21-29)24-9-10-34-32(17-24)36(43-42-34)35-19-31-30(7-6-8-33(31)41-35)25-14-27(37)18-28(15-25)39-11-12-44(4)5/h6-10,14-22,39-41H,3,11-13H2,1-2,4-5H3,(H,42,43).

What are the key properties of N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 587.75 g/mol, XLogP of 8.52, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).