N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C25H19N5O3 — CID 59812108

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIInChI=1S/C25H19N5O3/c31-25(30-19-5-6-22-23(10-19)33-8-7-32-22)16-3-1-15(2-4-16)17-9-20-21(18-12-28-29-13-18)14-27-24(20)26-11-17/h1-6,9-14H,7-8H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyDOXNDTBYTIJIOC-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.64
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 59812108) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID59812108
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIInChI=1S/C25H19N5O3/c31-25(30-19-5-6-22-23(10-19)33-8-7-32-22)16-3-1-15(2-4-16)17-9-20-21(18-12-28-29-13-18)14-27-24(20)26-11-17/h1-6,9-14H,7-8H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyDOXNDTBYTIJIOC-UHFFFAOYSA-N
XLogP4.64
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 59812108) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is DOXNDTBYTIJIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c31-25(30-19-5-6-22-23(10-19)33-8-7-32-22)16-3-1-15(2-4-16)17-9-20-21(18-12-28-29-13-18)14-27-24(20)26-11-17/h1-6,9-14H,7-8H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 437.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 59812108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).