1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

C32H35N7O — CID 46888746

IUPAC1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)cc1
InChIInChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
InChIKeyVTKXOUFYFLRSDX-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.52
Rot. Bonds8

About 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (PubChem CID 46888746) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
PubChem CID46888746
Molecular FormulaC32H35N7O
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC Name1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)cc1
InChIInChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
InChIKeyVTKXOUFYFLRSDX-UHFFFAOYSA-N
XLogP6.52
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (CID 46888746) is 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCCC5)c4)cc23)cc1.
What is the InChIKey of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
The InChIKey is VTKXOUFYFLRSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40).
What are the key properties of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?
1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea has a molecular weight of 533.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 46888746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).