[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate

C25H26FN3O2 — CID 66919558

IUPAC[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(C[C@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1
InChIInChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30)/t23?,25-/m0/s1
InChIKeyVSODXBUZWQHHDD-YNMFNDETSA-N
MW419.50 g/mol
LogP5.46
Rot. Bonds5

About [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate

[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate (PubChem CID 66919558) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
PubChem CID66919558
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate
SMILESCNC(=O)OC(C[C@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1
InChIInChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30)/t23?,25-/m0/s1
InChIKeyVSODXBUZWQHHDD-YNMFNDETSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate with MolForge

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Related Compounds

(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11350176
(2R,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402681
(2R,4S,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402818
(2S,4S,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402833
(2R)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656802
(2S)-2-[4-[1-(4-fluorophenyl)pyrazol-4-yl]phenyl]morpholine
CID 71656801
US9688669, Example 26
CID 133081522
US9688669, Example 31
CID 133081526
(4-fluorophenyl)methyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841923
Benzyl ((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)carbamate
CID 91629688
(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-methoxy(pyridin-4-yl)methyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 10341130
(4aR,5S)-1-(4-fluorophenyl)-5-[(R)-(4-fluorophenyl)-methoxymethyl]-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 10477226

Frequently Asked Questions

What is the IUPAC name of [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The IUPAC name of [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate (CID 66919558) is [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate.
What is the SMILES notation for [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The canonical SMILES for [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate is CNC(=O)OC(C[C@]1(C)Cc2cnn(-c3ccc(F)cc3)c2C=C1C)c1ccccc1.
What is the InChIKey of [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
The InChIKey is VSODXBUZWQHHDD-YNMFNDETSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-17-13-22-19(16-28-29(22)21-11-9-20(26)10-12-21)14-25(17,2)15-23(31-24(30)27-3)18-7-5-4-6-8-18/h4-13,16,23H,14-15H2,1-3H3,(H,27,30)/t23?,25-/m0/s1.
What are the key properties of [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate?
[2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate has a molecular weight of 419.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-phenylethyl] N-methylcarbamate is sourced from PubChem (CID 66919558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).