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

C32H21N7O3 — CID 137109578

IUPACN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C32H21N7O3/c40-32(18-5-2-1-3-6-18)34-21-13-20(15-33-16-21)23-10-11-25-29(35-23)30(39-38-25)31-36-24-8-4-7-22(28(24)37-31)19-9-12-26-27(14-19)42-17-41-26/h1-16H,17H2,(H,34,40)(H,36,37)(H,38,39)
InChIKeyDGIBWOOUFCUAFE-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.21
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]benzamide

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 137109578) has the molecular formula C32H21N7O3 and a molecular weight of 551.57 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]benzamide.

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]benzamide
PubChem CID137109578
Molecular FormulaC32H21N7O3
Molecular Weight551.57 g/mol
Exact Mass551.17
IUPAC NameN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1)c1ccccc1
InChIInChI=1S/C32H21N7O3/c40-32(18-5-2-1-3-6-18)34-21-13-20(15-33-16-21)23-10-11-25-29(35-23)30(39-38-25)31-36-24-8-4-7-22(28(24)37-31)19-9-12-26-27(14-19)42-17-41-26/h1-16H,17H2,(H,34,40)(H,36,37)(H,38,39)
InChIKeyDGIBWOOUFCUAFE-UHFFFAOYSA-N
XLogP6.21
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]benzamide?
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]benzamide (CID 137109578) is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide.
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]benzamide?
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]benzamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1)c1ccccc1.
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]benzamide?
The InChIKey is DGIBWOOUFCUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N7O3/c40-32(18-5-2-1-3-6-18)34-21-13-20(15-33-16-21)23-10-11-25-29(35-23)30(39-38-25)31-36-24-8-4-7-22(28(24)37-31)19-9-12-26-27(14-19)42-17-41-26/h1-16H,17H2,(H,34,40)(H,36,37)(H,38,39).
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]benzamide?
N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 551.57 g/mol, XLogP of 6.21, 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]benzamide is sourced from PubChem (CID 137109578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).