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

C24H28FN5O2 — CID 146521935

IUPAC3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESCOCC(C)(C)c1c(CCCNC(N)=O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H28FN5O2/c1-24(2,14-32-3)22-18(5-4-10-27-23(26)31)19-12-20-15(13-28-29-20)11-21(19)30(22)17-8-6-16(25)7-9-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,29)(H3,26,27,31)
InChIKeySIQNEAJEZIXLJP-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.17
Rot. Bonds8

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

3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (PubChem CID 146521935) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
PubChem CID146521935
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea
SMILESCOCC(C)(C)c1c(CCCNC(N)=O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H28FN5O2/c1-24(2,14-32-3)22-18(5-4-10-27-23(26)31)19-12-20-15(13-28-29-20)11-21(19)30(22)17-8-6-16(25)7-9-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,29)(H3,26,27,31)
InChIKeySIQNEAJEZIXLJP-UHFFFAOYSA-N
XLogP4.17
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.17
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-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea (CID 146521935) is 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is COCC(C)(C)c1c(CCCNC(N)=O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
The InChIKey is SIQNEAJEZIXLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-24(2,14-32-3)22-18(5-4-10-27-23(26)31)19-12-20-15(13-28-29-20)11-21(19)30(22)17-8-6-16(25)7-9-17/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,28,29)(H3,26,27,31).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea?
3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea has a molecular weight of 437.52 g/mol, XLogP of 4.17, 8 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-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propylurea is sourced from PubChem (CID 146521935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).