1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C26H28FN5O2 — CID 55863905

IUPAC1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C26H28FN5O2/c27-19-10-12-21(13-11-19)32-23-9-2-1-8-22(23)24(30-32)25(33)28-17-18-6-5-7-20(16-18)29-26(34)31-14-3-4-15-31/h5-7,10-13,16H,1-4,8-9,14-15,17H2,(H,28,33)(H,29,34)
InChIKeyXVTIIWPYZPJYHQ-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.45
Rot. Bonds5

About 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 55863905) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID55863905
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1nn(-c2ccc(F)cc2)c2c1CCCC2
InChIInChI=1S/C26H28FN5O2/c27-19-10-12-21(13-11-19)32-23-9-2-1-8-22(23)24(30-32)25(33)28-17-18-6-5-7-20(16-18)29-26(34)31-14-3-4-15-31/h5-7,10-13,16H,1-4,8-9,14-15,17H2,(H,28,33)(H,29,34)
InChIKeyXVTIIWPYZPJYHQ-UHFFFAOYSA-N
XLogP4.45
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859045
1-(4-fluorophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18279681
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590207
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55486564
1-(4-fluorophenyl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55502112
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
1-(4-fluorophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30839353
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
1-(4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24633446

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 55863905) is 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1nn(-c2ccc(F)cc2)c2c1CCCC2.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is XVTIIWPYZPJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c27-19-10-12-21(13-11-19)32-23-9-2-1-8-22(23)24(30-32)25(33)28-17-18-6-5-7-20(16-18)29-26(34)31-14-3-4-15-31/h5-7,10-13,16H,1-4,8-9,14-15,17H2,(H,28,33)(H,29,34).
What are the key properties of 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 55863905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).