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

C24H22F2N2O — CID 10453115

IUPAC(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O/c1-24-13-16-14-27-28(20-9-7-19(26)8-10-20)22(16)12-17(24)4-11-21(24)23(29)15-2-5-18(25)6-3-15/h2-3,5-10,12,14,21,23,29H,4,11,13H2,1H3/t21-,23-,24+/m1/s1
InChIKeyMSMWLYVCXWTJMM-JRFVFWCSSA-N
MW392.45 g/mol
LogP5.24
Rot. Bonds3

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

(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol (PubChem CID 10453115) has the molecular formula C24H22F2N2O and a molecular weight of 392.45 g/mol. Its IUPAC name is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol
PubChem CID10453115
Molecular FormulaC24H22F2N2O
Molecular Weight392.45 g/mol
Exact Mass392.17
IUPAC Name(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O/c1-24-13-16-14-27-28(20-9-7-19(26)8-10-20)22(16)12-17(24)4-11-21(24)23(29)15-2-5-18(25)6-3-15/h2-3,5-10,12,14,21,23,29H,4,11,13H2,1H3/t21-,23-,24+/m1/s1
InChIKeyMSMWLYVCXWTJMM-JRFVFWCSSA-N
XLogP5.24
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-(4-fluorophenyl)methanol?
The IUPAC name of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol (CID 10453115) is (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol?
The InChIKey is MSMWLYVCXWTJMM-JRFVFWCSSA-N. The full InChI is InChI=1S/C24H22F2N2O/c1-24-13-16-14-27-28(20-9-7-19(26)8-10-20)22(16)12-17(24)4-11-21(24)23(29)15-2-5-18(25)6-3-15/h2-3,5-10,12,14,21,23,29H,4,11,13H2,1H3/t21-,23-,24+/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]-(4-fluorophenyl)methanol?
(S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-(4-fluorophenyl)methanol has a molecular weight of 392.45 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(4-fluorophenyl)methanol is sourced from PubChem (CID 10453115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).