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

C26H27FN4O2 — CID 146522073

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(N)=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H27FN4O2/c1-26(25(28)32)12-17(13-26)23-20-11-21-16(14-29-30-21)10-22(20)31(19-4-2-18(27)3-5-19)24(23)15-6-8-33-9-7-15/h2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H2,28,32)(H,29,30)
InChIKeyDWPDVEITZKGSHZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.91
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide (PubChem CID 146522073) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide
PubChem CID146522073
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide
SMILESCC1(C(N)=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C26H27FN4O2/c1-26(25(28)32)12-17(13-26)23-20-11-21-16(14-29-30-21)10-22(20)31(19-4-2-18(27)3-5-19)24(23)15-6-8-33-9-7-15/h2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H2,28,32)(H,29,30)
InChIKeyDWPDVEITZKGSHZ-UHFFFAOYSA-N
XLogP4.91
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-1-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide (CID 146522073) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide is CC1(C(N)=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide?
The InChIKey is DWPDVEITZKGSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-26(25(28)32)12-17(13-26)23-20-11-21-16(14-29-30-21)10-22(20)31(19-4-2-18(27)3-5-19)24(23)15-6-8-33-9-7-15/h2-5,10-11,14-15,17H,6-9,12-13H2,1H3,(H2,28,32)(H,29,30).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 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]-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 146522073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).