4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C23H19F3N4O3S — CID 59238598

IUPAC4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)30-13-17(12-28-30)21-14-29(34(32,33)19-4-2-1-3-5-19)22-20(21)10-16(11-27-22)15-6-8-18(31)9-7-15/h1-5,10-15H,6-9H2
InChIKeyGTPAPRKSNHRADT-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.84
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 59238598) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID59238598
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)30-13-17(12-28-30)21-14-29(34(32,33)19-4-2-1-3-5-19)22-20(21)10-16(11-27-22)15-6-8-18(31)9-7-15/h1-5,10-15H,6-9H2
InChIKeyGTPAPRKSNHRADT-UHFFFAOYSA-N
XLogP4.84
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 59238598) is 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is O=C1CCC(c2cnc3c(c2)c(-c2cnn(C(F)(F)F)c2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is GTPAPRKSNHRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)30-13-17(12-28-30)21-14-29(34(32,33)19-4-2-1-3-5-19)22-20(21)10-16(11-27-22)15-6-8-18(31)9-7-15/h1-5,10-15H,6-9H2.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 488.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 59238598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).