[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

C27H36FN3O — CID 139561960

IUPAC[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@@H](CN)[C@@H]([C@]3(C)Cc4cn(-c5cccc(F)c5)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H36FN3O/c1-17-7-8-23-22(14-29)24(9-10-26(17,23)2)27(3)13-18-15-31(21-6-4-5-20(28)12-21)30-25(18)11-19(27)16-32/h4-6,12,15,19,22-24,32H,1,7-11,13-14,16,29H2,2-3H3/t19-,22-,23+,24+,26-,27-/m1/s1
InChIKeyZXYJEOCPASSRSV-VAIOSVBXSA-N
MW437.60 g/mol
LogP4.68
Rot. Bonds4

About [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561960) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561960
Molecular FormulaC27H36FN3O
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@@H](CN)[C@@H]([C@]3(C)Cc4cn(-c5cccc(F)c5)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H36FN3O/c1-17-7-8-23-22(14-29)24(9-10-26(17,23)2)27(3)13-18-15-31(21-6-4-5-20(28)12-21)30-25(18)11-19(27)16-32/h4-6,12,15,19,22-24,32H,1,7-11,13-14,16,29H2,2-3H3/t19-,22-,23+,24+,26-,27-/m1/s1
InChIKeyZXYJEOCPASSRSV-VAIOSVBXSA-N
XLogP4.68
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561960) is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is C=C1CC[C@H]2[C@@H](CN)[C@@H]([C@]3(C)Cc4cn(-c5cccc(F)c5)nc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is ZXYJEOCPASSRSV-VAIOSVBXSA-N. The full InChI is InChI=1S/C27H36FN3O/c1-17-7-8-23-22(14-29)24(9-10-26(17,23)2)27(3)13-18-15-31(21-6-4-5-20(28)12-21)30-25(18)11-19(27)16-32/h4-6,12,15,19,22-24,32H,1,7-11,13-14,16,29H2,2-3H3/t19-,22-,23+,24+,26-,27-/m1/s1.
What are the key properties of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 437.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(3-fluorophenyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).