[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol

C23H29N3O2 — CID 26333155

IUPAC[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(CO)o2)cc1
InChIInChI=1S/C23H29N3O2/c1-23(2,3)16-7-9-17(10-8-16)26-22-6-4-5-21(20(22)14-25-26)24-13-18-11-12-19(15-27)28-18/h7-12,14,21,24,27H,4-6,13,15H2,1-3H3/t21-/m0/s1
InChIKeySTRAPKPARAINKW-NRFANRHFSA-N
MW379.50 g/mol
LogP4.42
Rot. Bonds5

About [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol

[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol (PubChem CID 26333155) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol
PubChem CID26333155
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol
SMILESCC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(CO)o2)cc1
InChIInChI=1S/C23H29N3O2/c1-23(2,3)16-7-9-17(10-8-16)26-22-6-4-5-21(20(22)14-25-26)24-13-18-11-12-19(15-27)28-18/h7-12,14,21,24,27H,4-6,13,15H2,1-3H3/t21-/m0/s1
InChIKeySTRAPKPARAINKW-NRFANRHFSA-N
XLogP4.42
TPSA63.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol?
The IUPAC name of [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol (CID 26333155) is [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol is CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(CO)o2)cc1.
What is the InChIKey of [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol?
The InChIKey is STRAPKPARAINKW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-23(2,3)16-7-9-17(10-8-16)26-22-6-4-5-21(20(22)14-25-26)24-13-18-11-12-19(15-27)28-18/h7-12,14,21,24,27H,4-6,13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol?
[5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol has a molecular weight of 379.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]furan-2-yl]methanol is sourced from PubChem (CID 26333155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).