(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol

C27H29FN2O3S — CID 10480307

IUPAC(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C[C@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-27-17-19-18-29-30(23-11-9-22(28)10-12-23)26(19)16-21(27)8-7-20(27)15-24(31)13-14-34(32,33)25-5-3-2-4-6-25/h2-6,9-12,16,18,20,24,31H,7-8,13-15,17H2,1H3/t20-,24-,27-/m1/s1
InChIKeyCRBVHYFIURTJSJ-ZJSFPPFMSA-N
MW480.61 g/mol
LogP4.98
Rot. Bonds7

About (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol

(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol (PubChem CID 10480307) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol
PubChem CID10480307
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C[C@H](O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H29FN2O3S/c1-27-17-19-18-29-30(23-11-9-22(28)10-12-23)26(19)16-21(27)8-7-20(27)15-24(31)13-14-34(32,33)25-5-3-2-4-6-25/h2-6,9-12,16,18,20,24,31H,7-8,13-15,17H2,1H3/t20-,24-,27-/m1/s1
InChIKeyCRBVHYFIURTJSJ-ZJSFPPFMSA-N
XLogP4.98
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol?
The IUPAC name of (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol (CID 10480307) is (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol.
What is the SMILES notation for (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol?
The canonical SMILES for (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C[C@H](O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol?
The InChIKey is CRBVHYFIURTJSJ-ZJSFPPFMSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-27-17-19-18-29-30(23-11-9-22(28)10-12-23)26(19)16-21(27)8-7-20(27)15-24(31)13-14-34(32,33)25-5-3-2-4-6-25/h2-6,9-12,16,18,20,24,31H,7-8,13-15,17H2,1H3/t20-,24-,27-/m1/s1.
What are the key properties of (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol?
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol has a molecular weight of 480.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-4-(benzenesulfonyl)butan-2-ol is sourced from PubChem (CID 10480307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).