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

C28H23N7 — CID 137087471

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

N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137087471) has the molecular formula C28H23N7 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 137087471
• Molecular Formula: C28H23N7
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(CC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccn6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C28H23N7/c1-3-17(2)32-20-12-19(15-29-16-20)18-7-8-25-23(13-18)27(35-34-25)26-14-22-21(9-11-31-28(22)33-26)24-6-4-5-10-30-24/h4-16,32H,2-3H2,1H3,(H,31,33)(H,34,35)
• InChIKey: XUBNYFJJONDMSN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 137087471) is N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(CC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccn6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is XUBNYFJJONDMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7/c1-3-17(2)32-20-12-19(15-29-16-20)18-7-8-25-23(13-18)27(35-34-25)26-14-22-21(9-11-31-28(22)33-26)24-6-4-5-10-30-24/h4-16,32H,2-3H2,1H3,(H,31,33)(H,34,35).

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

N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 457.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-(4-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137087471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).