N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C29H24N8O3 — CID 137038551

About N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137038551) has the molecular formula C29H24N8O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 137038551
• Molecular Formula: C29H24N8O3
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)nccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C29H24N8O3/c1-15(2)9-24(38)32-18-10-17(12-30-13-18)19-4-5-21-27(33-19)28(37-36-21)29-34-20-7-8-31-25(26(20)35-29)16-3-6-22-23(11-16)40-14-39-22/h3-8,10-13,15H,9,14H2,1-2H3,(H,32,38)(H,34,35)(H,36,37)
• InChIKey: MNCPQKBBOUVXEO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137038551) is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)nccc5[nH]4)c3n2)c1.

What is the InChIKey of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is MNCPQKBBOUVXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O3/c1-15(2)9-24(38)32-18-10-17(12-30-13-18)19-4-5-21-27(33-19)28(37-36-21)29-34-20-7-8-31-25(26(20)35-29)16-3-6-22-23(11-16)40-14-39-22/h3-8,10-13,15H,9,14H2,1-2H3,(H,32,38)(H,34,35)(H,36,37).

What are the key properties of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 532.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137038551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).