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

C25H25FN4O2 — CID 146522086

IUPAC3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide
SMILESNC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C25H25FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14/h1-4,11-16H,5-10H2,(H2,27,31)(H,28,29)
InChIKeyVSNLPXLZHITQNH-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.52
Rot. Bonds4

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

3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide (PubChem CID 146522086) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide
PubChem CID146522086
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide
SMILESNC(=O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C25H25FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14/h1-4,11-16H,5-10H2,(H2,27,31)(H,28,29)
InChIKeyVSNLPXLZHITQNH-UHFFFAOYSA-N
XLogP4.52
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.52
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]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide (CID 146522086) is 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide is NC(=O)C1CC(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]cyclobutane-1-carboxamide?
The InChIKey is VSNLPXLZHITQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c26-18-1-3-19(4-2-18)30-22-11-17-13-28-29-21(17)12-20(22)23(15-9-16(10-15)25(27)31)24(30)14-5-7-32-8-6-14/h1-4,11-16H,5-10H2,(H2,27,31)(H,28,29).
What are the key properties of 3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide?
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclobutane-1-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.52, 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]cyclobutane-1-carboxamide is sourced from PubChem (CID 146522086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).