[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C27H31FN4O — CID 146641558

IUPAC[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(F)cc1)CC2)N1CCCCC1
InChIInChI=1S/C27H31FN4O/c28-21-11-9-20(10-12-21)15-16-29-22-13-14-25-24(19-22)26(27(33)31-17-5-2-6-18-31)30-32(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,29H,2,5-6,13-19H2
InChIKeyKKPOWDWZJRSNTP-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.33
Rot. Bonds6

About [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641558) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641558
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(F)cc1)CC2)N1CCCCC1
InChIInChI=1S/C27H31FN4O/c28-21-11-9-20(10-12-21)15-16-29-22-13-14-25-24(19-22)26(27(33)31-17-5-2-6-18-31)30-32(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,29H,2,5-6,13-19H2
InChIKeyKKPOWDWZJRSNTP-UHFFFAOYSA-N
XLogP4.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641558) is [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc(F)cc1)CC2)N1CCCCC1.
What is the InChIKey of [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is KKPOWDWZJRSNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-21-11-9-20(10-12-21)15-16-29-22-13-14-25-24(19-22)26(27(33)31-17-5-2-6-18-31)30-32(25)23-7-3-1-4-8-23/h1,3-4,7-12,22,29H,2,5-6,13-19H2.
What are the key properties of [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 446.57 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-fluorophenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).