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

C32H28N6O2 — CID 44587530

IUPAC1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1
InChIInChI=1S/C32H28N6O2/c1-2-38-20-29(27-15-17-33-31-28(27)16-18-34-31)30(37-38)23-9-6-10-25(19-23)36-32(39)35-24-11-13-26(14-12-24)40-21-22-7-4-3-5-8-22/h3-20H,2,21H2,1H3,(H,33,34)(H2,35,36,39)
InChIKeyQNTVJRSWYJREKJ-UHFFFAOYSA-N
MW528.62 g/mol
LogP7.34
Rot. Bonds8

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

1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 44587530) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID44587530
Molecular FormulaC32H28N6O2
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Name1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea
SMILESCCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1
InChIInChI=1S/C32H28N6O2/c1-2-38-20-29(27-15-17-33-31-28(27)16-18-34-31)30(37-38)23-9-6-10-25(19-23)36-32(39)35-24-11-13-26(14-12-24)40-21-22-7-4-3-5-8-22/h3-20H,2,21H2,1H3,(H,33,34)(H2,35,36,39)
InChIKeyQNTVJRSWYJREKJ-UHFFFAOYSA-N
XLogP7.34
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea (CID 44587530) is 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)c2)n1.
What is the InChIKey of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is QNTVJRSWYJREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c1-2-38-20-29(27-15-17-33-31-28(27)16-18-34-31)30(37-38)23-9-6-10-25(19-23)36-32(39)35-24-11-13-26(14-12-24)40-21-22-7-4-3-5-8-22/h3-20H,2,21H2,1H3,(H,33,34)(H2,35,36,39).
What are the key properties of 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea?
1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 528.62 g/mol, XLogP of 7.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 44587530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).