[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol

C26H22F2N2OS — CID 10253097

IUPAC[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]2(F)C(O)c1csc2ccccc12
InChIInChI=1S/C26H22F2N2OS/c1-25-13-16-14-29-30(19-8-6-18(27)7-9-19)22(16)12-17(25)10-11-26(25,28)24(31)21-15-32-23-5-3-2-4-20(21)23/h2-9,12,14-15,24,31H,10-11,13H2,1H3/t24?,25-,26-/m0/s1
InChIKeyLPFBAMVVGMMFKY-WIXBZOCESA-N
MW448.54 g/mol
LogP6.41
Rot. Bonds3

About [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol

[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol (PubChem CID 10253097) has the molecular formula C26H22F2N2OS and a molecular weight of 448.54 g/mol. Its IUPAC name is [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol.

Molecular Properties

Compound Name[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
PubChem CID10253097
Molecular FormulaC26H22F2N2OS
Molecular Weight448.54 g/mol
Exact Mass448.14
IUPAC Name[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]2(F)C(O)c1csc2ccccc12
InChIInChI=1S/C26H22F2N2OS/c1-25-13-16-14-29-30(19-8-6-18(27)7-9-19)22(16)12-17(25)10-11-26(25,28)24(31)21-15-32-23-5-3-2-4-20(21)23/h2-9,12,14-15,24,31H,10-11,13H2,1H3/t24?,25-,26-/m0/s1
InChIKeyLPFBAMVVGMMFKY-WIXBZOCESA-N
XLogP6.41
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The IUPAC name of [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol (CID 10253097) is [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol.
What is the SMILES notation for [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The canonical SMILES for [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]2(F)C(O)c1csc2ccccc12.
What is the InChIKey of [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
The InChIKey is LPFBAMVVGMMFKY-WIXBZOCESA-N. The full InChI is InChI=1S/C26H22F2N2OS/c1-25-13-16-14-29-30(19-8-6-18(27)7-9-19)22(16)12-17(25)10-11-26(25,28)24(31)21-15-32-23-5-3-2-4-20(21)23/h2-9,12,14-15,24,31H,10-11,13H2,1H3/t24?,25-,26-/m0/s1.
What are the key properties of [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol?
[(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol has a molecular weight of 448.54 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-(1-benzothiophen-3-yl)methanol is sourced from PubChem (CID 10253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).