6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine

C24H29FN2O2S — CID 58125646

IUPAC6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(-c4ccc(F)nc4)ncc3C2)CC1
InChIInChI=1S/C24H29FN2O2S/c1-24(2,3)30(28,29)15-16-4-6-17(7-5-16)19-10-20-12-22(26-14-21(20)11-19)18-8-9-23(25)27-13-18/h8-10,12-14,16-17H,4-7,11,15H2,1-3H3
InChIKeyCXXZZYHKZGWDPJ-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.24
Rot. Bonds4

About 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine

6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine (PubChem CID 58125646) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine
PubChem CID58125646
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(-c4ccc(F)nc4)ncc3C2)CC1
InChIInChI=1S/C24H29FN2O2S/c1-24(2,3)30(28,29)15-16-4-6-17(7-5-16)19-10-20-12-22(26-14-21(20)11-19)18-8-9-23(25)27-13-18/h8-10,12-14,16-17H,4-7,11,15H2,1-3H3
InChIKeyCXXZZYHKZGWDPJ-UHFFFAOYSA-N
XLogP5.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine?
The IUPAC name of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine (CID 58125646) is 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine.
What is the SMILES notation for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine?
The canonical SMILES for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=Cc3cc(-c4ccc(F)nc4)ncc3C2)CC1.
What is the InChIKey of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine?
The InChIKey is CXXZZYHKZGWDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c1-24(2,3)30(28,29)15-16-4-6-17(7-5-16)19-10-20-12-22(26-14-21(20)11-19)18-8-9-23(25)27-13-18/h8-10,12-14,16-17H,4-7,11,15H2,1-3H3.
What are the key properties of 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine?
6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine has a molecular weight of 428.57 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-(6-fluoro-3-pyridinyl)-7H-cyclopenta[c]pyridine is sourced from PubChem (CID 58125646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).