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

C30H25N7O3 — CID 137109170

IUPACN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C30H25N7O3/c1-16(2)10-26(38)32-19-11-18(13-31-14-19)21-7-8-23-28(33-21)29(37-36-23)30-34-22-5-3-4-20(27(22)35-30)17-6-9-24-25(12-17)40-15-39-24/h3-9,11-14,16H,10,15H2,1-2H3,(H,32,38)(H,34,35)(H,36,37)
InChIKeyICTFFRVJMSWVLZ-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.94
Rot. Bonds6

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

N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137109170) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID137109170
Molecular FormulaC30H25N7O3
Molecular Weight531.58 g/mol
Exact Mass531.20
IUPAC NameN-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)cccc5[nH]4)c3n2)c1
InChIInChI=1S/C30H25N7O3/c1-16(2)10-26(38)32-19-11-18(13-31-14-19)21-7-8-23-28(33-21)29(37-36-23)30-34-22-5-3-4-20(27(22)35-30)17-6-9-24-25(12-17)40-15-39-24/h3-9,11-14,16H,10,15H2,1-2H3,(H,32,38)(H,34,35)(H,36,37)
InChIKeyICTFFRVJMSWVLZ-UHFFFAOYSA-N
XLogP5.94
TPSA130.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.94
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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 137109170) is N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-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-benzimidazol-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-benzimidazol-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)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]-3-methylbutanamide?
The InChIKey is ICTFFRVJMSWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O3/c1-16(2)10-26(38)32-19-11-18(13-31-14-19)21-7-8-23-28(33-21)29(37-36-23)30-34-22-5-3-4-20(27(22)35-30)17-6-9-24-25(12-17)40-15-39-24/h3-9,11-14,16H,10,15H2,1-2H3,(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-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?
N-[5-[3-[4-(1,3-benzodioxol-5-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 531.58 g/mol, XLogP of 5.94, 6 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]-3-methylbutanamide is sourced from PubChem (CID 137109170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).