3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C28H26N6O2 — CID 58980006

IUPAC3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(C=O)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H26N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-17H,4H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyATURGVNEKZCIKT-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.69
Rot. Bonds6

About 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 58980006) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID58980006
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(C=O)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H26N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-17H,4H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyATURGVNEKZCIKT-UHFFFAOYSA-N
XLogP5.69
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 58980006) is 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4cccc(C=O)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is ATURGVNEKZCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-17H,4H2,1-3H3,(H,29,31)(H,30,36).
What are the key properties of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 478.56 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 58980006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).