4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

C27H30FN3O — CID 45200260

IUPAC4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CNC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FN3O/c1-26(2)15-24(29-17-20-7-5-19(6-8-20)13-14-27(3,4)32)23-18-30-31(25(23)16-26)22-11-9-21(28)10-12-22/h5-12,18,24,29,32H,15-17H2,1-4H3
InChIKeyPSWKUAXTLWIDSC-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.94
Rot. Bonds4

About 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 45200260) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID45200260
Molecular FormulaC27H30FN3O
Molecular Weight431.56 g/mol
Exact Mass431.24
IUPAC Name4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(CNC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FN3O/c1-26(2)15-24(29-17-20-7-5-19(6-8-20)13-14-27(3,4)32)23-18-30-31(25(23)16-26)22-11-9-21(28)10-12-22/h5-12,18,24,29,32H,15-17H2,1-4H3
InChIKeyPSWKUAXTLWIDSC-UHFFFAOYSA-N
XLogP4.94
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45214541
4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenol
CID 45195645
3-[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 45239308
1-[4-[[[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]thiophen-2-yl]ethanone
CID 42526904
2-amino-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide;hydrochloride
CID 154898809
(4S)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
CID 26390947
1-(4-fluorophenyl)-6,6-dimethyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
CID 45172656
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methoxyacetamide
CID 42153757
N-[(4S)-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
CID 42564878
6,6-dimethyl-1-(4-methylphenyl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]-5,7-dihydro-4H-indazol-4-amine
CID 45170289
2-methyl-4-[4-[[[(4R)-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]phenyl]but-3-yn-2-ol
CID 42530705
3-[[(4S)-1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-2,2-dimethylpropan-1-ol
CID 26335145

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol (CID 45200260) is 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(CNC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is PSWKUAXTLWIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-26(2)15-24(29-17-20-7-5-19(6-8-20)13-14-27(3,4)32)23-18-30-31(25(23)16-26)22-11-9-21(28)10-12-22/h5-12,18,24,29,32H,15-17H2,1-4H3.
What are the key properties of 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 431.56 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]methyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 45200260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).