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

C27H22N8O — CID 137117189

IUPACN-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22N8O/c1-2-3-24(36)32-19-10-17(13-29-15-19)18-11-22-25(34-35-27(22)31-14-18)23-12-21-20(6-9-30-26(21)33-23)16-4-7-28-8-5-16/h4-15H,2-3H2,1H3,(H,30,33)(H,32,36)(H,31,34,35)
InChIKeyOMFAOXVKNQPFOR-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.36
Rot. Bonds6

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

N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137117189) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID137117189
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC NameN-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIInChI=1S/C27H22N8O/c1-2-3-24(36)32-19-10-17(13-29-15-19)18-11-22-25(34-35-27(22)31-14-18)23-12-21-20(6-9-30-26(21)33-23)16-4-7-28-8-5-16/h4-15H,2-3H2,1H3,(H,30,33)(H,32,36)(H,31,34,35)
InChIKeyOMFAOXVKNQPFOR-UHFFFAOYSA-N
XLogP5.36
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-(4-pyridin-4-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 N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137117189) is N-[5-[3-(4-pyridin-4-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 N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1.
What is the InChIKey of N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is OMFAOXVKNQPFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-2-3-24(36)32-19-10-17(13-29-15-19)18-11-22-25(34-35-27(22)31-14-18)23-12-21-20(6-9-30-26(21)33-23)16-4-7-28-8-5-16/h4-15H,2-3H2,1H3,(H,30,33)(H,32,36)(H,31,34,35).
What are the key properties of N-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-(4-pyridin-4-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 474.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-pyridin-4-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 137117189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).