1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea

C28H26N6O2 — CID 57398440

IUPAC1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC3CCCO3)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C28H26N6O2/c35-28(31-20-5-2-1-3-6-20)32-21-10-8-19(9-11-21)26-25(18-34(33-26)17-22-7-4-16-36-22)23-12-14-29-27-24(23)13-15-30-27/h1-3,5-6,8-15,18,22H,4,7,16-17H2,(H,29,30)(H2,31,32,35)
InChIKeyUVGSPPQDSXBTJW-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.92
Rot. Bonds6

About 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 57398440) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID57398440
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2nn(CC3CCCO3)cc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C28H26N6O2/c35-28(31-20-5-2-1-3-6-20)32-21-10-8-19(9-11-21)26-25(18-34(33-26)17-22-7-4-16-36-22)23-12-14-29-27-24(23)13-15-30-27/h1-3,5-6,8-15,18,22H,4,7,16-17H2,(H,29,30)(H2,31,32,35)
InChIKeyUVGSPPQDSXBTJW-UHFFFAOYSA-N
XLogP5.92
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea (CID 57398440) is 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC3CCCO3)cc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is UVGSPPQDSXBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c35-28(31-20-5-2-1-3-6-20)32-21-10-8-19(9-11-21)26-25(18-34(33-26)17-22-7-4-16-36-22)23-12-14-29-27-24(23)13-15-30-27/h1-3,5-6,8-15,18,22H,4,7,16-17H2,(H,29,30)(H2,31,32,35).
What are the key properties of 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 478.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(oxolan-2-ylmethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 57398440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).