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

C26H28F2N4O — CID 146597626

IUPAC[2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1
InChIInChI=1S/C26H28F2N4O/c27-19-6-4-18(5-7-19)17-29-21-10-13-24-23(16-21)25(26(33)31-14-2-1-3-15-31)32(30-24)22-11-8-20(28)9-12-22/h4-9,11-12,21,29H,1-3,10,13-17H2
InChIKeySMVFIZSERNBAJQ-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.42
Rot. Bonds5

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

[2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146597626) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146597626
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name[2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1
InChIInChI=1S/C26H28F2N4O/c27-19-6-4-18(5-7-19)17-29-21-10-13-24-23(16-21)25(26(33)31-14-2-1-3-15-31)32(30-24)22-11-8-20(28)9-12-22/h4-9,11-12,21,29H,1-3,10,13-17H2
InChIKeySMVFIZSERNBAJQ-UHFFFAOYSA-N
XLogP4.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
(3H)granisetron
CID 3510
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
App-butinaca
CID 154735174
Granisetron hydrochloride (JAN/USP)
CID 6918003
Brl 43694A
CID 65264
3-[6-{2'-[(Dimethylamino)methyl]biphenyl-4-Yl}-7-Oxo-3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Pyrazolo[3,4-C]pyridin-1-Yl]benzamide
CID 9549214
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146597626) is [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1.
What is the InChIKey of [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is SMVFIZSERNBAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O/c27-19-6-4-18(5-7-19)17-29-21-10-13-24-23(16-21)25(26(33)31-14-2-1-3-15-31)32(30-24)22-11-8-20(28)9-12-22/h4-9,11-12,21,29H,1-3,10,13-17H2.
What are the key properties of [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 450.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146597626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).