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

C24H20F3N3O2S2 — CID 70296545

IUPAC2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H20F3N3O2S2/c1-15-7-9-16(10-8-15)17-11-19-20(23-29-21(14-33-23)24(25,26)27)13-30(22(19)28-12-17)34(31,32)18-5-3-2-4-6-18/h2-6,11-14,16H,1,7-10H2
InChIKeyBZNOTQKLTWOQAV-UHFFFAOYSA-N
MW503.57 g/mol
LogP6.63
Rot. Bonds4

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

2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 70296545) has the molecular formula C24H20F3N3O2S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID70296545
Molecular FormulaC24H20F3N3O2S2
Molecular Weight503.57 g/mol
Exact Mass503.09
IUPAC Name2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H20F3N3O2S2/c1-15-7-9-16(10-8-15)17-11-19-20(23-29-21(14-33-23)24(25,26)27)13-30(22(19)28-12-17)34(31,32)18-5-3-2-4-6-18/h2-6,11-14,16H,1,7-10H2
InChIKeyBZNOTQKLTWOQAV-UHFFFAOYSA-N
XLogP6.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 70296545) is 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is C=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BZNOTQKLTWOQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S2/c1-15-7-9-16(10-8-15)17-11-19-20(23-29-21(14-33-23)24(25,26)27)13-30(22(19)28-12-17)34(31,32)18-5-3-2-4-6-18/h2-6,11-14,16H,1,7-10H2.
What are the key properties of 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 503.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 70296545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).