3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea

C24H26FN5O2 — CID 146486245

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESNC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C24H26FN5O2/c25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15/h3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31)
InChIKeyOVRPPCBZQCMKJQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.14
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (PubChem CID 146486245) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
PubChem CID146486245
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESNC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C24H26FN5O2/c25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15/h3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31)
InChIKeyOVRPPCBZQCMKJQ-UHFFFAOYSA-N
XLogP4.14
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (CID 146486245) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is NC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The InChIKey is OVRPPCBZQCMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c25-17-3-5-18(6-4-17)30-22-12-16-14-28-29-21(16)13-20(22)19(2-1-9-27-24(26)31)23(30)15-7-10-32-11-8-15/h3-6,12-15H,1-2,7-11H2,(H,28,29)(H3,26,27,31).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea has a molecular weight of 435.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is sourced from PubChem (CID 146486245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).