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

C27H29FN4O2 — CID 146486218

IUPAC1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C27H29FN4O2/c1-17(33)31-9-6-18(16-31)12-24-23-14-25-20(15-29-30-25)13-26(23)32(22-4-2-21(28)3-5-22)27(24)19-7-10-34-11-8-19/h2-5,13-15,18-19H,6-12,16H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyUEFJGFZEPRNPOG-GOSISDBHSA-N
MW460.55 g/mol
LogP4.95
Rot. Bonds4

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

1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 146486218) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID146486218
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1
InChIInChI=1S/C27H29FN4O2/c1-17(33)31-9-6-18(16-31)12-24-23-14-25-20(15-29-30-25)13-26(23)32(22-4-2-21(28)3-5-22)27(24)19-7-10-34-11-8-19/h2-5,13-15,18-19H,6-12,16H2,1H3,(H,29,30)/t18-/m1/s1
InChIKeyUEFJGFZEPRNPOG-GOSISDBHSA-N
XLogP4.95
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyrrolidin-2-one
CID 118959907
N-(3-(6-methyl-1H-indol-2-yl)-1H-indazol-5-yl)tetrahydro-2H-pyran-4-carboxamide
CID 136188824
US10112941, Example 462
CID 118196455
US11247989, Example 137
CID 139382556
US10174024, Example 17
CID 122689895
US11247989, Example 134
CID 132186896
US11247989, Example 70
CID 137247647
US11247989, Example 71
CID 137247659
US11247989, Example 69
CID 137247661
US11247989, Example 3
CID 137255001
4-(3,6-dihydro-2H-pyran-4-yl)-6-(1H-indazol-6-yl)-1-(2-methoxyethyl)pyrrolo[3,2-c]pyridine
CID 134807765
tert-butyl 2-[6-(2-fluoro-4-pyridinyl)-1H-indazol-3-yl]indole-1-carboxylate
CID 21048676

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone (CID 146486218) is 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)C1.
What is the InChIKey of 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is UEFJGFZEPRNPOG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17(33)31-9-6-18(16-31)12-24-23-14-25-20(15-29-30-25)13-26(23)32(22-4-2-21(28)3-5-22)27(24)19-7-10-34-11-8-19/h2-5,13-15,18-19H,6-12,16H2,1H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone?
1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 460.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146486218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).