1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]

C27H24FN5O — CID 168943983

IUPAC1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2O3)c2ccnn2c1-n1cc(F)c2ccccc21
InChIInChI=1S/C27H24FN5O/c1-18-26(32-17-21(28)20-7-3-4-8-22(20)32)33-23(10-13-29-33)25(30-18)31-14-11-27(12-15-31)16-19-6-2-5-9-24(19)34-27/h2-10,13,17H,11-12,14-16H2,1H3
InChIKeyCHUKITHDROWAIY-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.09
Rot. Bonds2

About 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]

1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine] (PubChem CID 168943983) has the molecular formula C27H24FN5O and a molecular weight of 453.52 g/mol. Its IUPAC name is 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine].

Molecular Properties

Compound Name1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]
PubChem CID168943983
Molecular FormulaC27H24FN5O
Molecular Weight453.52 g/mol
Exact Mass453.20
IUPAC Name1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2O3)c2ccnn2c1-n1cc(F)c2ccccc21
InChIInChI=1S/C27H24FN5O/c1-18-26(32-17-21(28)20-7-3-4-8-22(20)32)33-23(10-13-29-33)25(30-18)31-14-11-27(12-15-31)16-19-6-2-5-9-24(19)34-27/h2-10,13,17H,11-12,14-16H2,1H3
InChIKeyCHUKITHDROWAIY-UHFFFAOYSA-N
XLogP5.09
TPSA47.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]?
The IUPAC name of 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine] (CID 168943983) is 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine].
What is the SMILES notation for 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]?
The canonical SMILES for 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine] is Cc1nc(N2CCC3(CC2)Cc2ccccc2O3)c2ccnn2c1-n1cc(F)c2ccccc21.
What is the InChIKey of 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]?
The InChIKey is CHUKITHDROWAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O/c1-18-26(32-17-21(28)20-7-3-4-8-22(20)32)33-23(10-13-29-33)25(30-18)31-14-11-27(12-15-31)16-19-6-2-5-9-24(19)34-27/h2-10,13,17H,11-12,14-16H2,1H3.
What are the key properties of 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]?
1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine] has a molecular weight of 453.52 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[7-(3-fluoroindol-1-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine] is sourced from PubChem (CID 168943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).