(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid

C23H26FN3O4S — CID 135358342

IUPAC(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid
SMILESO=C(O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C23H26FN3O4S/c24-18-5-7-19(8-6-18)27-21-12-17-4-9-20(32(30,31)26-10-2-1-3-11-26)14-23(17,22(28)29)13-16(21)15-25-27/h5-8,12,15,20H,1-4,9-11,13-14H2,(H,28,29)/t20-,23-/m0/s1
InChIKeySMDFJTAJUGGDRE-REWPJTCUSA-N
MW459.54 g/mol
LogP3.39
Rot. Bonds4

About (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid

(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid (PubChem CID 135358342) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid
PubChem CID135358342
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid
SMILESO=C(O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2
InChIInChI=1S/C23H26FN3O4S/c24-18-5-7-19(8-6-18)27-21-12-17-4-9-20(32(30,31)26-10-2-1-3-11-26)14-23(17,22(28)29)13-16(21)15-25-27/h5-8,12,15,20H,1-4,9-11,13-14H2,(H,28,29)/t20-,23-/m0/s1
InChIKeySMDFJTAJUGGDRE-REWPJTCUSA-N
XLogP3.39
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid?
The IUPAC name of (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid (CID 135358342) is (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid.
What is the SMILES notation for (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid?
The canonical SMILES for (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid is O=C(O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2.
What is the InChIKey of (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid?
The InChIKey is SMDFJTAJUGGDRE-REWPJTCUSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-18-5-7-19(8-6-18)27-21-12-17-4-9-20(32(30,31)26-10-2-1-3-11-26)14-23(17,22(28)29)13-16(21)15-25-27/h5-8,12,15,20H,1-4,9-11,13-14H2,(H,28,29)/t20-,23-/m0/s1.
What are the key properties of (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid?
(4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylic acid is sourced from PubChem (CID 135358342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).