2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

C28H29F3N4O2S2 — CID 59239750

IUPAC2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCCC4)CC3)cnc21
InChIInChI=1S/C28H29F3N4O2S2/c29-28(30,31)25-18-38-27(33-25)24-17-35(39(36,37)22-7-3-1-4-8-22)26-23(24)15-20(16-32-26)19-9-11-21(12-10-19)34-13-5-2-6-14-34/h1,3-4,7-8,15-19,21H,2,5-6,9-14H2
InChIKeyDXQYWBIEHRFOSS-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.93
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole

2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 59239750) has the molecular formula C28H29F3N4O2S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID59239750
Molecular FormulaC28H29F3N4O2S2
Molecular Weight574.69 g/mol
Exact Mass574.17
IUPAC Name2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESO=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCCC4)CC3)cnc21
InChIInChI=1S/C28H29F3N4O2S2/c29-28(30,31)25-18-38-27(33-25)24-17-35(39(36,37)22-7-3-1-4-8-22)26-23(24)15-20(16-32-26)19-9-11-21(12-10-19)34-13-5-2-6-14-34/h1,3-4,7-8,15-19,21H,2,5-6,9-14H2
InChIKeyDXQYWBIEHRFOSS-UHFFFAOYSA-N
XLogP6.93
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 59239750) is 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCCC4)CC3)cnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is DXQYWBIEHRFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2S2/c29-28(30,31)25-18-38-27(33-25)24-17-35(39(36,37)22-7-3-1-4-8-22)26-23(24)15-20(16-32-26)19-9-11-21(12-10-19)34-13-5-2-6-14-34/h1,3-4,7-8,15-19,21H,2,5-6,9-14H2.
What are the key properties of 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 574.69 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 59239750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).