3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

C28H27N9O — CID 137134026

About 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 137134026) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137134026
• Molecular Formula: C28H27N9O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1cn(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)cn1
• InChI: InChI=1S/C28H27N9O/c1-16-14-37(15-31-16)22-7-8-30-26-25(22)33-27(34-26)24-20-10-17(5-6-21(20)35-36-24)18-9-19(13-29-12-18)32-23(38)11-28(2,3)4/h5-10,12-15H,11H2,1-4H3,(H,32,38)(H,35,36)(H,30,33,34)
• InChIKey: RXQSJIYUOSAUJY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 137134026) is 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is Cc1cn(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)[nH]c23)cn1.

What is the InChIKey of 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is RXQSJIYUOSAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O/c1-16-14-37(15-31-16)22-7-8-30-26-25(22)33-27(34-26)24-20-10-17(5-6-21(20)35-36-24)18-9-19(13-29-12-18)32-23(38)11-28(2,3)4/h5-10,12-15H,11H2,1-4H3,(H,32,38)(H,35,36)(H,30,33,34).

What are the key properties of 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide?

3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 505.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137134026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).