N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C29H23N7O3 — CID 137109166

IUPACN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C29H23N7O3/c1-15(2)29(37)31-18-10-17(12-30-13-18)20-7-8-22-26(32-20)27(36-35-22)28-33-21-5-3-4-19(25(21)34-28)16-6-9-23-24(11-16)39-14-38-23/h3-13,15H,14H2,1-2H3,(H,31,37)(H,33,34)(H,35,36)
InChIKeyJSYBBHBELLWTBK-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.55
Rot. Bonds5

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

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137109166) has the molecular formula C29H23N7O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID137109166
Molecular FormulaC29H23N7O3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC NameN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C29H23N7O3/c1-15(2)29(37)31-18-10-17(12-30-13-18)20-7-8-22-26(32-20)27(36-35-22)28-33-21-5-3-4-19(25(21)34-28)16-6-9-23-24(11-16)39-14-38-23/h3-13,15H,14H2,1-2H3,(H,31,37)(H,33,34)(H,35,36)
InChIKeyJSYBBHBELLWTBK-UHFFFAOYSA-N
XLogP5.55
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137109166) is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1.
What is the InChIKey of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is JSYBBHBELLWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O3/c1-15(2)29(37)31-18-10-17(12-30-13-18)20-7-8-22-26(32-20)27(36-35-22)28-33-21-5-3-4-19(25(21)34-28)16-6-9-23-24(11-16)39-14-38-23/h3-13,15H,14H2,1-2H3,(H,31,37)(H,33,34)(H,35,36).
What are the key properties of N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide?
N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 517.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137109166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).