N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine

C29H25FN8 — CID 145034604

About N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine

N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145034604) has the molecular formula C29H25FN8 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145034604
• Molecular Formula: C29H25FN8
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3c2F)c1)C(C)(C)C
• InChI: InChI=1S/C29H25FN8/c1-16(29(2,3)4)34-19-12-18(14-32-15-19)20-7-8-21-23(24(20)30)27(38-37-21)28-35-22-9-11-33-25(26(22)36-28)17-6-5-10-31-13-17/h5-15,34H,1H2,2-4H3,(H,35,36)(H,37,38)
• InChIKey: ZOEGGUZFHZTDDW-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 145034604) is N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)nccc5[nH]4)c3c2F)c1)C(C)(C)C.

What is the InChIKey of N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is ZOEGGUZFHZTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8/c1-16(29(2,3)4)34-19-12-18(14-32-15-19)20-7-8-21-23(24(20)30)27(38-37-21)28-35-22-9-11-33-25(26(22)36-28)17-6-5-10-31-13-17/h5-15,34H,1H2,2-4H3,(H,35,36)(H,37,38).

What are the key properties of N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 504.57 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145034604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).