(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol

C26H23FN2OS — CID 23648199

IUPAC(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C26H23FN2OS/c1-26-14-17-15-28-29(20-9-7-19(27)8-10-20)22(17)13-18(26)6-11-21(26)25(30)24-12-16-4-2-3-5-23(16)31-24/h2-5,7-10,12-13,15,21,25,30H,6,11,14H2,1H3/t21-,25+,26+/m1/s1
InChIKeyXKKUGGUSZYRUML-NYMACZPPSA-N
MW430.55 g/mol
LogP6.32
Rot. Bonds3

About (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol (PubChem CID 23648199) has the molecular formula C26H23FN2OS and a molecular weight of 430.55 g/mol. Its IUPAC name is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
PubChem CID23648199
Molecular FormulaC26H23FN2OS
Molecular Weight430.55 g/mol
Exact Mass430.15
IUPAC Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cc2ccccc2s1
InChIInChI=1S/C26H23FN2OS/c1-26-14-17-15-28-29(20-9-7-19(27)8-10-20)22(17)13-18(26)6-11-21(26)25(30)24-12-16-4-2-3-5-23(16)31-24/h2-5,7-10,12-13,15,21,25,30H,6,11,14H2,1H3/t21-,25+,26+/m1/s1
InChIKeyXKKUGGUSZYRUML-NYMACZPPSA-N
XLogP6.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol (CID 23648199) is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The canonical SMILES for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cc2ccccc2s1.
What is the InChIKey of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
The InChIKey is XKKUGGUSZYRUML-NYMACZPPSA-N. The full InChI is InChI=1S/C26H23FN2OS/c1-26-14-17-15-28-29(20-9-7-19(27)8-10-20)22(17)13-18(26)6-11-21(26)25(30)24-12-16-4-2-3-5-23(16)31-24/h2-5,7-10,12-13,15,21,25,30H,6,11,14H2,1H3/t21-,25+,26+/m1/s1.
What are the key properties of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol?
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol has a molecular weight of 430.55 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 23648199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).