N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C32H29FN6 — CID 145254135

About N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145254135) has the molecular formula C32H29FN6 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145254135
• Molecular Formula: C32H29FN6
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.24
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H29FN6/c1-19(16-32(2,3)4)36-22-13-21(17-34-18-22)20-9-10-28-26(14-20)30(39-38-28)29-15-25-23(11-12-35-31(25)37-29)24-7-5-6-8-27(24)33/h5-15,17-18,36H,1,16H2,2-4H3,(H,35,37)(H,38,39)
• InChIKey: OCOJQGFHCORLKE-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145254135) is N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is OCOJQGFHCORLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6/c1-19(16-32(2,3)4)36-22-13-21(17-34-18-22)20-9-10-28-26(14-20)30(39-38-28)29-15-25-23(11-12-35-31(25)37-29)24-7-5-6-8-27(24)33/h5-15,17-18,36H,1,16H2,2-4H3,(H,35,37)(H,38,39).

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 516.62 g/mol, XLogP of 8.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145254135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).