[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C25H20FN5O2 — CID 45200749

IUPAC[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnn3cccnc23)c(F)c1
InChIInChI=1S/C25H20FN5O2/c1-33-15-7-8-18(20(26)13-15)23-22-17(16-5-2-3-6-21(16)29-22)9-12-30(23)25(32)19-14-28-31-11-4-10-27-24(19)31/h2-8,10-11,13-14,23,29H,9,12H2,1H3
InChIKeyRGHCQJRIBIKTEI-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.15
Rot. Bonds3

About [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 45200749) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID45200749
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnn3cccnc23)c(F)c1
InChIInChI=1S/C25H20FN5O2/c1-33-15-7-8-18(20(26)13-15)23-22-17(16-5-2-3-6-21(16)29-22)9-12-30(23)25(32)19-14-28-31-11-4-10-27-24(19)31/h2-8,10-11,13-14,23,29H,9,12H2,1H3
InChIKeyRGHCQJRIBIKTEI-UHFFFAOYSA-N
XLogP4.15
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 45200749) is [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cnn3cccnc23)c(F)c1.
What is the InChIKey of [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is RGHCQJRIBIKTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-33-15-7-8-18(20(26)13-15)23-22-17(16-5-2-3-6-21(16)29-22)9-12-30(23)25(32)19-14-28-31-11-4-10-27-24(19)31/h2-8,10-11,13-14,23,29H,9,12H2,1H3.
What are the key properties of [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 441.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 45200749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).