3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C28H24N8O — CID 138604139

IUPAC3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C28H24N8O/c1-16(2)8-25(37)33-20-9-18(13-30-15-20)19-10-23-26(35-36-28(23)32-14-19)24-11-22-21(5-7-31-27(22)34-24)17-4-3-6-29-12-17/h3-7,9-16H,8H2,1-2H3,(H,31,34)(H,33,37)(H,32,35,36)
InChIKeyBCOCZYTVGLGCEA-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.61
Rot. Bonds6

About 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 138604139) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID138604139
Molecular FormulaC28H24N8O
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C28H24N8O/c1-16(2)8-25(37)33-20-9-18(13-30-15-20)19-10-23-26(35-36-28(23)32-14-19)24-11-22-21(5-7-31-27(22)34-24)17-4-3-6-29-12-17/h3-7,9-16H,8H2,1-2H3,(H,31,34)(H,33,37)(H,32,35,36)
InChIKeyBCOCZYTVGLGCEA-UHFFFAOYSA-N
XLogP5.61
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 138604139) is 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is BCOCZYTVGLGCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O/c1-16(2)8-25(37)33-20-9-18(13-30-15-20)19-10-23-26(35-36-28(23)32-14-19)24-11-22-21(5-7-31-27(22)34-24)17-4-3-6-29-12-17/h3-7,9-16H,8H2,1-2H3,(H,31,34)(H,33,37)(H,32,35,36).
What are the key properties of 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 488.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 138604139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).