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

C25H27FN4O2 — CID 146486269

IUPACN-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide
SMILESCC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C25H27FN4O2/c1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17/h4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29)
InChIKeyBWKFOMAPWCTNTN-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.61
Rot. Bonds6

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

N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide (PubChem CID 146486269) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide
PubChem CID146486269
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC NameN-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide
SMILESCC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C25H27FN4O2/c1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17/h4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29)
InChIKeyBWKFOMAPWCTNTN-UHFFFAOYSA-N
XLogP4.61
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
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 N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide (CID 146486269) is N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide is CC(=O)NCCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide?
The InChIKey is BWKFOMAPWCTNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16(31)27-10-2-3-21-22-14-23-18(15-28-29-23)13-24(22)30(20-6-4-19(26)5-7-20)25(21)17-8-11-32-12-9-17/h4-7,13-15,17H,2-3,8-12H2,1H3,(H,27,31)(H,28,29).
What are the key properties of N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide?
N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide has a molecular weight of 434.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]acetamide is sourced from PubChem (CID 146486269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).